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

• ChemBase编号: 441312
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c(n1C)cccc2)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2c(n1C)cccc2)C)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-4-25-16-10-9-13(11-14(16)19(22-25)20(26)27)23(2)12-18-21-15-7-5-6-8-17(15)24(18)3/h5-8,13H,4,9-12H2,1-3H3,(H,26,27)
• InChIKey: WIQOHOAQQAJTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.267942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.081880435
• LogD (pH = 7.4): -0.13467233
• Log P: -0.08199608
• 摩尔折射率: 115.251 cm^3
• 极化性: 40.43393 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: 2.81
• LOG S: -4.28
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5