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

• ChemBase编号: 684788
• 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)NCc1nc(n[nH]1)c1ccncc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1[nH]nc(n1)c1ccncc1)C(=O)O
• InChI: InChI=1S/C18H21N7O2/c1-2-25-14-4-3-12(9-13(14)16(24-25)18(26)27)20-10-15-21-17(23-22-15)11-5-7-19-8-6-11/h5-8,12,20H,2-4,9-10H2,1H3,(H,26,27)(H,21,22,23)
• InChIKey: DXKTVRVSUBWCNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.313457
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3424551
• LogD (pH = 7.4): -2.05156
• Log P: -1.329223
• 摩尔折射率: 122.2648 cm^3
• 极化性: 37.85419 Å^3
• 极化表面积: 121.61 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: 3
• Log P: 0.58
• LOG S: -2.37
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6