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

• ChemBase编号: 494327
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(nn(c1CCC(C2)N(Cc1n(ccn1)C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nccn1C)C)C(=O)O
• InChI: InChI=1S/C16H23N5O2/c1-4-21-13-6-5-11(9-12(13)15(18-21)16(22)23)20(3)10-14-17-7-8-19(14)2/h7-8,11H,4-6,9-10H2,1-3H3,(H,22,23)
• InChIKey: GEZOENJCVSXGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.929943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3036758
• LogD (pH = 7.4): -1.4381983
• Log P: -1.3037829
• 摩尔折射率: 99.2953 cm^3
• 极化性: 32.967327 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.1
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5