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

• ChemBase编号: 772032
• 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)c1ccc(cc1)O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H17N5O2/c1-10-8-17-15(18-10)9-21(2)16(23)14-7-13(19-20-14)11-3-5-12(22)6-4-11/h3-8,22H,9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: YBVCDOTVHHNYFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4070578
• LogD (pH = 7.4): 1.0084145
• Log P: 1.0354735
• 摩尔折射率: 86.7257 cm^3
• 极化性: 33.380714 Å^3
• 极化表面积: 97.9 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: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.76
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4