6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 406658
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(cc1)C)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C20H22N4O/c1-13-7-5-6-8-19(13)24-16(4)18(12-22-24)15(3)23-20(25)17-10-9-14(2)21-11-17/h5-12,15H,1-4H3,(H,23,25)
• InChIKey: JITSNIYFUXBBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}pyridine-3-carboxamide
• 别名: 6-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.131574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8717227
• LogD (pH = 7.4): 2.9007258
• Log P: 2.9011092
• 摩尔折射率: 100.0517 cm^3
• 极化性: 37.911804 Å^3
• 极化表面积: 59.81 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: 3.66
• LOG S: -5.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4