5-[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 499615
• 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([nH]1)cccc2)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1nc2c([nH]1)cccc2)C)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-3-10-25-17-9-8-13(11-14(17)19(23-25)20(26)27)24(2)12-18-21-15-6-4-5-7-16(15)22-18/h4-7,13H,3,8-12H2,1-2H3,(H,21,22)(H,26,27)
• InChIKey: WDCLNYUUOCDHMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7322536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21791966
• LogD (pH = 7.4): 0.16170877
• Log P: 0.21794187
• 摩尔折射率: 114.8783 cm^3
• 极化性: 40.51456 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.28
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6