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

• ChemBase编号: 618577
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H19N5O2/c27-20-9-5-4-8-16(20)17-12-18(25-24-17)21(28)23-19(13-26-11-10-22-14-26)15-6-2-1-3-7-15/h1-12,14,19,27H,13H2,(H,23,28)(H,24,25)
• InChIKey: GFOCXCHIDDJDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1610548
• LogD (pH = 7.4): 2.6093388
• Log P: 2.6924248
• 摩尔折射率: 106.5664 cm^3
• 极化性: 41.21687 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: 1.08
• LOG S: -2.27
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6