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

• ChemBase编号: 826256
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H22N4O2/c1-13-8-9-15(11-14(13)2)25-18-6-3-5-17(16(18)12-23-25)24-21(27)20-19(26)7-4-10-22-20/h4,7-12,17,26H,3,5-6H2,1-2H3,(H,24,27)
• InChIKey: BKZLZCIHZFKTSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5356183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.148168
• LogD (pH = 7.4): 3.9206862
• Log P: 4.152196
• 摩尔折射率: 104.7551 cm^3
• 极化性: 39.625877 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.58
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3