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

• ChemBase编号: 830941
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(C(=O)NC)ccc1)C(=O)O
• Canonical SMILES: CNC(=O)c1cccc(c1)CNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-3-23-16-8-7-14(10-15(16)17(22-23)19(25)26)21-11-12-5-4-6-13(9-12)18(24)20-2/h4-6,9,14,21H,3,7-8,10-11H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: QBMJBOUKJVMZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0475342
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7172672
• LogD (pH = 7.4): -0.7208341
• Log P: -0.7165328
• 摩尔折射率: 110.7972 cm^3
• 极化性: 37.214798 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.45
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6