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

• ChemBase编号: 378795
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(=O)Nc1c(cc(cc1)C)F)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(=O)Nc1ccc(cc1F)C)C(=O)O
• InChI: InChI=1S/C19H23FN4O3/c1-3-24-16-7-5-12(9-13(16)18(23-24)19(26)27)21-10-17(25)22-15-6-4-11(2)8-14(15)20/h4,6,8,12,21H,3,5,7,9-10H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: LRDYEDQOKADNDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0476716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.052484736
• LogD (pH = 7.4): 0.026026437
• Log P: 0.052560356
• 摩尔折射率: 111.829 cm^3
• 极化性: 37.066566 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: 0.78
• LOG S: -2.6
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6