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

• ChemBase编号: 835124
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(c2c(n(n1)CC)CCC(NC1(c3c(Cl)cccc3)CC1)C2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1(CC1)c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C19H22ClN3O2/c1-2-23-16-8-7-12(11-13(16)17(22-23)18(24)25)21-19(9-10-19)14-5-3-4-6-15(14)20/h3-6,12,21H,2,7-11H2,1H3,(H,24,25)
• InChIKey: DEWMDZBKFFYBSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0578513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2018212
• LogD (pH = 7.4): 1.1885738
• Log P: 1.2023017
• 摩尔折射率: 108.7277 cm^3
• 极化性: 37.35873 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5