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

• ChemBase编号: 720672
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(C)cccc1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccccc1C)C)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-4-11-23-18-10-9-16(12-17(18)19(21-23)20(24)25)22(3)13-15-8-6-5-7-14(15)2/h5-8,16H,4,9-13H2,1-3H3,(H,24,25)
• InChIKey: ROJWVZHGXPXCAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9886334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3682082
• LogD (pH = 7.4): 1.3676761
• Log P: 1.3689214
• 摩尔折射率: 111.682 cm^3
• 极化性: 37.963184 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.77
• LOG S: -4.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6