N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-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: 359051
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: n12c(nnc1CCN(Cc1c(OCC=C)cccc1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H30N6O2/c1-2-16-33-22-8-4-3-7-21(22)19-30-13-11-23-28-29-24(31(23)15-14-30)18-27-25(32)10-9-20-6-5-12-26-17-20/h2-8,12,17H,1,9-11,13-16,18-19H2,(H,27,32)
• InChIKey: SSBHKDQGRIGVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-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-[2-(allyloxy)benzyl]-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: 13.064474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7394397
• LogD (pH = 7.4): 1.0682582
• Log P: 1.5751204
• Molar Refractivity: 129.3745 cm^3
• Polarizability: 48.927288 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.69
• LOG S: -3.34
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 10