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

• ChemBase编号: 313359
• 分子式: C23H22ClN5O2
• 平均质量: 435.90608
• 单一同位素质量: 435.14620265
• SMILES: n12c(nnc1CCN(C(=O)/C=C/c1cc(Cl)ccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)/C=C/C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H22ClN5O2/c24-19-8-4-5-17(15-19)9-10-22(30)28-12-11-20-26-27-21(29(20)14-13-28)16-25-23(31)18-6-2-1-3-7-18/h1-10,15H,11-14,16H2,(H,25,31)/b10-9+
• InChIKey: UNKXAKCUZJXONT-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2603216
• LogD (pH = 7.4): 2.2603774
• Log P: 2.2603781
• 摩尔折射率: 122.1327 cm^3
• 极化性: 45.20402 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5