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

• ChemBase编号: 818830
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C17H19N5O2/c1-3-22-9-8-18-16(22)11-21(2)17(24)14-10-13(19-20-14)12-6-4-5-7-15(12)23/h4-10,23H,3,11H2,1-2H3,(H,19,20)
• InChIKey: AQDMRCHJUSOBSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95008844
• LogD (pH = 7.4): 1.4512228
• Log P: 1.4845873
• 摩尔折射率: 91.7795 cm^3
• 极化性: 35.223457 Å^3
• 极化表面积: 87.04 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: -0.47
• LOG S: -1.9
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5