N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-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: 321554
• Molecular Formular: C23H30N6O2
• Molecular Mass: 422.5233
• Monoisotopic Mass: 422.24302423
• SMILES: n12c(nnc1CCN(C(=O)CC1=CCCCC1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C23H30N6O2/c30-22(9-8-19-7-4-11-24-16-19)25-17-21-27-26-20-10-12-28(13-14-29(20)21)23(31)15-18-5-2-1-3-6-18/h4-5,7,11,16H,1-3,6,8-10,12-15,17H2,(H,25,30)
• InChIKey: CNNUYVTYVIGNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[2-(cyclohex-1-en-1-yl)acetyl]-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-(cyclohex-1-en-1-yl)acetyl]-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-(1-cyclohexen-1-ylacetyl)-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: 13.093886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30851933
• LogD (pH = 7.4): 0.39916363
• Log P: 0.4004873
• Molar Refractivity: 120.0345 cm^3
• Polarizability: 45.14959 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.57
• LOG S: -4.69
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7