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

• ChemBase编号: 326787
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(n2ncnc2)nccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccnc1n1cncn1)C(=O)O
• InChI: InChI=1S/C18H21N7O2/c1-2-24-15-6-5-13(8-14(15)16(23-24)18(26)27)21-9-12-4-3-7-20-17(12)25-11-19-10-22-25/h3-4,7,10-11,13,21H,2,5-6,8-9H2,1H3,(H,26,27)
• InChIKey: PTKISIBLTOLITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0688443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0155817
• LogD (pH = 7.4): -1.0169517
• Log P: -1.0147403
• 摩尔折射率: 112.5145 cm^3
• 极化性: 37.19808 Å^3
• 极化表面积: 110.75 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: 2
• Log P: -0.27
• LOG S: -2.96
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6