N-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 857653
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C16H17N5O2/c1-21(10-14-17-6-7-18-14)16(22)13-9-19-20-15(13)11-4-3-5-12(8-11)23-2/h3-9H,10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: VEABEUBKKIROFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.595973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49971926
• LogD (pH = 7.4): 1.1050162
• Log P: 1.1299962
• 摩尔折射率: 86.739 cm^3
• 极化性: 33.531136 Å^3
• 极化表面积: 86.9 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: 2
• Log P: -0.12
• LOG S: -2.68
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5