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

• ChemBase编号: 512690
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccncc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccncc1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C21H22N4O/c1-14-5-3-7-19(15(14)2)25-20-8-4-6-18(17(20)13-23-25)24-21(26)16-9-11-22-12-10-16/h3,5,7,9-13,18H,4,6,8H2,1-2H3,(H,24,26)
• InChIKey: UGVPIBHCTLRDHV-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]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-4-carboxamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.145482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4167738
• LogD (pH = 7.4): 3.419871
• Log P: 3.4199107
• 摩尔折射率: 103.1462 cm^3
• 极化性: 39.02044 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.82
• LOG S: -5.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3