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

• ChemBase编号: 420621
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1OC)C(=O)O
• Canonical SMILES: COc1cccc(c1CNC1CCc2c(C1)c(nn2CC)C(=O)O)OC
• InChI: InChI=1S/C19H25N3O4/c1-4-22-15-9-8-12(10-13(15)18(21-22)19(23)24)20-11-14-16(25-2)6-5-7-17(14)26-3/h5-7,12,20H,4,8-11H2,1-3H3,(H,23,24)
• InChIKey: BTAGOJUYCZAGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0576012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10687602
• LogD (pH = 7.4): -0.12386727
• Log P: -0.10650374
• 摩尔折射率: 109.7485 cm^3
• 极化性: 37.57898 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7