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

• ChemBase编号: 833461
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClN3O2/c1-2-21-15-7-6-13(9-14(15)16(20-21)17(22)23)19-10-11-4-3-5-12(18)8-11/h3-5,8,13,19H,2,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: IZPDMWMTCUUQOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0468178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81244755
• LogD (pH = 7.4): 0.8115734
• Log P: 0.8132555
• 摩尔折射率: 101.6269 cm^3
• 极化性: 34.40383 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: 2.71
• LOG S: -3.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5