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)pyridine-4-carboxamide

• ChemBase编号: 354952
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n12c(nnc1CCN(C(=O)CC1=CCCCC1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1)CC1=CCCCC1
• InChI: InChI=1S/C21H26N6O2/c28-20(14-16-4-2-1-3-5-16)26-11-8-18-24-25-19(27(18)13-12-26)15-23-21(29)17-6-9-22-10-7-17/h4,6-7,9-10H,1-3,5,8,11-15H2,(H,23,29)
• InChIKey: PZIYZHATYFJDCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)pyridine-4-carboxamide
• IUPAC传统名: 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)pyridine-4-carboxamide
• 别名: N-({7-[2-(1-cyclohexen-1-yl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.979014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02736626
• LogD (pH = 7.4): -0.02428627
• Log P: -0.02424673
• 摩尔折射率: 111.3821 cm^3
• 极化性: 41.264526 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -4.7
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5