5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 696235
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCN1C(=O)CCC1)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-8-21-14-6-5-12(11-13(14)16(19-21)17(23)24)18-7-10-20-9-3-4-15(20)22/h12,18H,2-11H2,1H3,(H,23,24)
• InChIKey: XSKQTJKNVPPHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-{[2-(2-oxopyrrolidin-1-yl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0453207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5209888
• LogD (pH = 7.4): -1.5240813
• Log P: -1.5202454
• 摩尔折射率: 101.9191 cm^3
• 极化性: 34.503872 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.96
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7