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)-2-(dimethylamino)acetamide

• ChemBase编号: 399931
• 分子式: C24H33ClN6O2
• 平均质量: 473.01082
• 单一同位素质量: 472.23535201
• SMILES: c1(n2c(nn1)CCN(C(=O)/C=C/c1c(Cl)cccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)/C=C/c1ccccc1Cl)NC(=O)CN(C)C)C
• InChI: InChI=1S/C24H33ClN6O2/c1-17(2)15-20(26-22(32)16-29(3)4)24-28-27-21-11-12-30(13-14-31(21)24)23(33)10-9-18-7-5-6-8-19(18)25/h5-10,17,20H,11-16H2,1-4H3,(H,26,32)/b10-9+
• InChIKey: AYZCEWQAIULGEQ-MDZDMXLPSA-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)-2-(dimethylamino)acetamide
• 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)-2-(dimethylamino)acetamide
• 别名: N~1~-(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)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 12.76331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12835795
• LogD (pH = 7.4): 1.7660711
• Log P: 2.1205766
• 摩尔折射率: 133.0587 cm^3
• 极化性: 50.24789 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.92
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6