6-cyano-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase编号: 559568
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H17N5O/c1-13-4-3-5-15(8-13)12-24-18(9-14(2)23-24)22-19(25)16-6-7-17(10-20)21-11-16/h3-9,11H,12H2,1-2H3,(H,22,25)
• InChIKey: GWIIOVGXTHLYAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyridine-3-carboxamide
• 别名: 6-cyano-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 12.4010315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.975269
• LogD (pH = 7.4): 2.9758093
• Log P: 2.9758205
• 摩尔折射率: 107.1862 cm^3
• 极化性: 35.56634 Å^3
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 4