3-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 781611
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(nc([nH]1)CNC(=O)c1[nH]nc(c1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H20N6O/c1-13-6-8-15(9-7-13)19-20(16-5-3-4-10-22-16)25-18(24-19)12-23-21(28)17-11-14(2)26-27-17/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
• InChIKey: JEJMTLIXKLJBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.843742
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3363123
• LogD (pH = 7.4): 2.362313
• Log P: 2.3641884
• 摩尔折射率: 107.3741 cm^3
• 极化性: 42.777027 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5