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

• ChemBase编号: 583951
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc2c(c1)OCO2)C(=O)O)C
• InChI: InChI=1S/C20H25N3O4/c1-12(2)10-23-16-5-4-14(8-15(16)19(22-23)20(24)25)21-9-13-3-6-17-18(7-13)27-11-26-17/h3,6-7,12,14,21H,4-5,8-11H2,1-2H3,(H,24,25)
• InChIKey: CVHUVYIAEBSIAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.046793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.719135
• LogD (pH = 7.4): 0.71778685
• Log P: 0.71992934
• 摩尔折射率: 111.5846 cm^3
• 极化性: 38.692467 Å^3
• 极化表面积: 85.61 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: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6