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

• ChemBase编号: 315123
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: n12c(nnc1CCN(C(=O)CC1CCCCC1)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C23H32N6O2/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/h4,7,11,16,18H,1-3,5-6,8-10,12-15,17H2,(H,25,30)
• InChIKey: IGPXGJRSCLJDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-cyclohexylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[7-(2-cyclohexylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(cyclohexylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.08203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71409863
• LogD (pH = 7.4): 0.8047431
• Log P: 0.8060668
• 摩尔折射率: 119.1845 cm^3
• 极化性: 45.3938 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -4.79
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7