N-{[7-(cyclohex-3-en-1-ylmethyl)-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: 480033
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: n12c(nnc1CCN(CC2)CC1CC=CCC1)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C22H30N6O/c29-22(9-8-18-7-4-11-23-15-18)24-16-21-26-25-20-10-12-27(13-14-28(20)21)17-19-5-2-1-3-6-19/h1-2,4,7,11,15,19H,3,5-6,8-10,12-14,16-17H2,(H,24,29)
• InChIKey: KCMHTLTWNUVWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-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-(3-cyclohexen-1-ylmethyl)-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: 13.318927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2506049
• LogD (pH = 7.4): -0.5549212
• Log P: 1.0294304
• 摩尔折射率: 115.9976 cm^3
• 极化性: 43.45622 Å^3
• 极化表面积: 75.94 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: 0.27
• LOG S: -3.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7