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

• ChemBase编号: 422391
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cc([nH]n1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C20H19N7O/c1-12-5-7-13(8-6-12)18-19(14-4-2-3-9-22-14)25-17(24-18)11-23-20(28)15-10-16(21)27-26-15/h2-10H,11H2,1H3,(H,23,28)(H,24,25)(H3,21,26,27)
• InChIKey: JIVUANHKTZIHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.734996
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9312537
• LogD (pH = 7.4): 1.9567276
• Log P: 1.9590325
• 摩尔折射率: 106.4868 cm^3
• 极化性: 42.138317 Å^3
• 极化表面积: 125.37 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: 4
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 125.37 Å^2
• 可自由旋转的化学键: 5