2-(1H-imidazol-2-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 476005
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(ncc(c1)CN(C(=O)c1c(c2ncc[nH]2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]ccn1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-25(14-16-13-24-26(15-16)17-7-3-2-4-8-17)21(27)19-10-6-5-9-18(19)20-22-11-12-23-20/h2-13,15H,14H2,1H3,(H,22,23)
• InChIKey: YYOLFXVDQNHTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.354466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4221826
• LogD (pH = 7.4): 2.9688904
• Log P: 2.9878302
• 摩尔折射率: 115.9605 cm^3
• 极化性: 40.61203 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5