N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 727588
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2c[nH]nc2)cc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C15H15N5O/c1-11-16-6-7-20(11)14-4-2-12(3-5-14)8-17-15(21)13-9-18-19-10-13/h2-7,9-10H,8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: CVNOQKDBAUYJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.010244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.010225463
• LogD (pH = 7.4): 0.82049936
• Log P: 0.8867712
• 摩尔折射率: 90.7222 cm^3
• 极化性: 30.255293 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.48
• LOG S: -2.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4