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

• ChemBase编号: 402327
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H21N5O2/c28-21-9-5-4-8-17(21)19-14-20(26-25-19)22(29)24-18(16-6-2-1-3-7-16)10-12-27-13-11-23-15-27/h1-9,11,13-15,18,28H,10,12H2,(H,24,29)(H,25,26)
• InChIKey: KZYLFKQCEFTOJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.816071
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2193491
• LogD (pH = 7.4): 2.6674235
• Log P: 2.7523844
• 摩尔折射率: 111.4318 cm^3
• 极化性: 43.06057 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.7
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7