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

• ChemBase编号: 428463
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(nc([nH]1)CNC(=O)c1n[nH]cc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cc[nH]n1
• InChI: InChI=1S/C20H18N6O/c1-13-5-7-14(8-6-13)18-19(15-4-2-3-10-21-15)25-17(24-18)12-22-20(27)16-9-11-23-26-16/h2-11H,12H2,1H3,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: FKPYLEFTPRCVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 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: 9.402175
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6709268
• LogD (pH = 7.4): 2.6940527
• Log P: 2.6986675
• 摩尔折射率: 102.5331 cm^3
• 极化性: 41.016506 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: 2.03
• LOG S: -3.55
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5