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

• ChemBase编号: 833416
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(nccc1)Cl)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccnc1Cl)C)C(=O)O
• InChI: InChI=1S/C17H21ClN4O2/c1-3-22-14-7-6-12(9-13(14)15(20-22)17(23)24)21(2)10-11-5-4-8-19-16(11)18/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,23,24)
• InChIKey: ZBQRIKJTONZQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0135498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.058785513
• LogD (pH = 7.4): -0.14870554
• Log P: -0.060390133
• 摩尔折射率: 105.826 cm^3
• 极化性: 35.434746 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5