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

• ChemBase编号: 596970
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(c(=O)[nH]c1C)C#N)C)C)c1c(C)cccc1
• Canonical SMILES: N#Cc1cc(C(=O)NC(c2cnn(c2C)c2ccccc2C)C)c([nH]c1=O)C
• InChI: InChI=1S/C21H21N5O2/c1-12-7-5-6-8-19(12)26-15(4)18(11-23-26)14(3)25-21(28)17-9-16(10-22)20(27)24-13(17)2/h5-9,11,14H,1-4H3,(H,24,27)(H,25,28)
• InChIKey: IEIIFOJDOUYCKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.8760257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8065163
• LogD (pH = 7.4): 1.3249834
• Log P: 1.8224299
• 摩尔折射率: 109.2201 cm^3
• 极化性: 40.391777 Å^3
• 极化表面积: 99.81 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: 2
• Log P: 1.59
• LOG S: -3.56
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4