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

• ChemBase编号: 749269
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccc(cc1)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1)C)C(=O)O)C
• InChI: InChI=1S/C20H27N3O2/c1-13(2)12-23-18-9-8-16(10-17(18)19(22-23)20(24)25)21-11-15-6-4-14(3)5-7-15/h4-7,13,16,21H,8-12H2,1-3H3,(H,24,25)
• InChIKey: NFZBARCAAIMEER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0443742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6093218
• LogD (pH = 7.4): 1.6092687
• Log P: 1.6101478
• 摩尔折射率: 110.8589 cm^3
• 极化性: 37.96295 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6