N-({7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase ID: 436380
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(CC1)nnc2CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H30N6O2/c1-33-22-9-3-2-7-21(22)8-5-14-30-15-12-23-28-29-24(31(23)17-16-30)19-27-25(32)11-10-20-6-4-13-26-18-20/h2-9,13,18H,10-12,14-17,19H2,1H3,(H,27,32)/b8-5+
• InChIKey: XTCNLVYWNWWXAP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: N-({7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• Synonyms: N-({7-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(3-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35758945
• LogD (pH = 7.4): 1.2329626
• Log P: 1.4537863
• Molar Refractivity: 130.5304 cm^3
• Polarizability: 49.00504 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.54
• LOG S: -4.21
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8