N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 563905
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C16H17N5O/c1-12-10-17-15(19-12)11-20(2)16(22)13-5-3-6-14(9-13)21-8-4-7-18-21/h3-10H,11H2,1-2H3,(H,17,19)
• InChIKey: IYPWPUBDANZNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(pyrazol-1-yl)benzamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53923285
• LogD (pH = 7.4): 1.1483911
• Log P: 1.1675965
• 摩尔折射率: 84.7774 cm^3
• 极化性: 32.090946 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.35
• LOG S: -2.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4