N-(1-{7-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3-methoxypropanamide

• ChemBase编号: 549841
• 分子式: C24H32ClN5O3
• 平均质量: 473.99558
• 单一同位素质量: 473.21936759
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1c(Cl)cccc1)CC2)C(NC(=O)CCOC)CC(C)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C24H32ClN5O3/c1-17(2)16-20(26-22(31)11-15-33-3)24-28-27-21-10-12-29(13-14-30(21)24)23(32)9-8-18-6-4-5-7-19(18)25/h4-9,17,20H,10-16H2,1-3H3,(H,26,31)/b9-8+
• InChIKey: FNNWHYPVPVIQMN-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3-methoxypropanamide
• IUPAC传统名: N-(1-{7-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3-methoxypropanamide
• 别名: N-(1-{7-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 12.912129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2919173
• LogD (pH = 7.4): 2.2919674
• Log P: 2.2919693
• 摩尔折射率: 130.7825 cm^3
• 极化性: 49.431393 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.88
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7