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

• ChemBase编号: 556416
• 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)c1c(O)cccc1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)10-23-11-19-8-13(23)9-20-18(25)16-7-15(21-22-16)14-5-3-4-6-17(14)24/h3-8,11-12,24H,9-10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: RVYFEWCLIAAHET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5197611
• LogD (pH = 7.4): 1.9464433
• Log P: 1.9952412
• 摩尔折射率: 96.4289 cm^3
• 极化性: 37.06373 Å^3
• 极化表面积: 95.83 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: 0.37
• LOG S: -1.41
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6