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

• ChemBase编号: 326232
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1n(cnn1)CCC)C(=O)O
• Canonical SMILES: CCCn1cnnc1CNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C16H24N6O2/c1-3-7-21-10-18-19-14(21)9-17-11-5-6-13-12(8-11)15(16(23)24)20-22(13)4-2/h10-11,17H,3-9H2,1-2H3,(H,23,24)
• InChIKey: CIRZUBMPRSKVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.952244 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.062891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6936358
• LogD (pH = 7.4): -1.806297
• Log P: -1.6953058
• 摩尔折射率: 103.4894 cm^3

Provided by Chembridge

• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.12