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

• ChemBase编号: 403853
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O2/c1-4-14(17-19-10-11(2)20-17)21-18(24)16-9-15(22-23-16)12-5-7-13(25-3)8-6-12/h5-10,14H,4H2,1-3H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: AUIVKHQCQGXDAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.44936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4686772
• LogD (pH = 7.4): 2.0288217
• Log P: 2.048978
• 摩尔折射率: 95.3292 cm^3
• 极化性: 37.133957 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6