5-(2,4,5-trimethoxybenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 746909
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(cc(c(c1)OC)OC)OC)CCC2)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)N1CCCn2c(C1)cc(n2)C(=O)O)OC
• InChI: InChI=1S/C18H21N3O6/c1-25-14-9-16(27-3)15(26-2)8-12(14)17(22)20-5-4-6-21-11(10-20)7-13(19-21)18(23)24/h7-9H,4-6,10H2,1-3H3,(H,23,24)
• InChIKey: MFWVVEXZOXMAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4,5-trimethoxybenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2,4,5-trimethoxybenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-(2,4,5-trimethoxybenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5082169
• LogD (pH = 7.4): -2.6490667
• Log P: 0.80242676
• 摩尔折射率: 107.4935 cm^3
• 极化性: 36.231335 Å^3
• 极化表面积: 103.12 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 5