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

• ChemBase编号: 856912
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCc1nc(c[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C17H19N5O/c1-11-3-5-13(6-4-11)14-9-15(22-21-14)17(23)18-8-7-16-19-10-12(2)20-16/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
• InChIKey: BTXPHZQTAWMGQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.100591
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.009425
• LogD (pH = 7.4): 1.8186712
• Log P: 1.8657968
• 摩尔折射率: 89.5887 cm^3
• 极化性: 34.539696 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 0.98
• LOG S: -2.29
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5