N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 337643
• 分子式: C20H28ClN5O2S
• 平均质量: 437.98662
• 单一同位素质量: 437.16522384
• SMILES: c1(n2c(nn1)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCn2c(CC1)nnc2C(C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C20H28ClN5O2S/c1-15(2)19(24-29(3,27)28)20-23-22-18-9-10-25(11-12-26(18)20)14-17(21)13-16-7-5-4-6-8-16/h4-8,13,15,19,24H,9-12,14H2,1-3H3/b17-13-
• InChIKey: CSKHJVDNWQPQBI-LGMDPLHJSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-(1-{7-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.890507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8474865
• LogD (pH = 7.4): 1.7014117
• Log P: 1.7382829
• 摩尔折射率: 118.7079 cm^3
• 极化性: 45.587765 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5