N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dihydroxypyridine-3-carboxamide

• ChemBase编号: 673087
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(cc(nc1)O)O)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H22N4O3/c1-12-5-3-7-17(13(12)2)25-18-8-4-6-16(14(18)11-23-25)24-21(28)15-10-22-20(27)9-19(15)26/h3,5,7,9-11,16H,4,6,8H2,1-2H3,(H,24,28)(H2,22,26,27)
• InChIKey: AQACUTYUJKLHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dihydroxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,6-dihydroxypyridine-3-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dihydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 8.817716
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.056948
• LogD (pH = 7.4): 4.0413094
• Log P: 4.0572376
• 摩尔折射率: 107.4215 cm^3
• 极化性: 40.23471 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 3