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

• ChemBase编号: 795401
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C16H17N5O2/c1-10(15-17-6-7-18-15)19-16(22)14-9-13(20-21-14)11-4-3-5-12(8-11)23-2/h3-10H,1-2H3,(H,17,18)(H,19,22)(H,20,21)
• InChIKey: KYAQDUISHBURSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.350423
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7995756
• LogD (pH = 7.4): 1.3689649
• Log P: 1.3950855
• 摩尔折射率: 86.2137 cm^3
• 极化性: 33.53124 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.78
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5