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

• ChemBase编号: 353058
• 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)NCc1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(CNC2CCc3c(C2)c(nn3CC)C(=O)O)ccc1OC
• InChI: InChI=1S/C19H25N3O4/c1-4-22-15-7-6-13(10-14(15)18(21-22)19(23)24)20-11-12-5-8-16(25-2)17(9-12)26-3/h5,8-9,13,20H,4,6-7,10-11H2,1-3H3,(H,23,24)
• InChIKey: NOYNGHOFXBLCPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0474339
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10693974
• LogD (pH = 7.4): -0.108104534
• Log P: -0.106138684
• 摩尔折射率: 109.7485 cm^3
• 极化性: 37.580013 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: 1.85
• LOG S: -3.4
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7