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

• ChemBase编号: 863009
• 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)c1c(ccnc1)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(c1cnccc1C)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C20H22N4O/c1-13-9-10-21-11-17(13)20(25)23-15(3)18-12-22-24(16(18)4)19-8-6-5-7-14(19)2/h5-12,15H,1-4H3,(H,23,25)
• InChIKey: RFEOHBMBWZLCOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2356873
• LogD (pH = 7.4): 3.282521
• Log P: 3.2831604
• 摩尔折射率: 100.5014 cm^3
• 极化性: 37.91085 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4