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

• ChemBase编号: 551004
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H15N5O3/c25-14-8-6-12(7-9-14)15-10-16(22-21-15)18(26)20-11-17-23-24-19(27-17)13-4-2-1-3-5-13/h1-10,25H,11H2,(H,20,26)(H,21,22)
• InChIKey: KOJDSEMRJAZMLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.145932
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8049883
• LogD (pH = 7.4): 1.7974713
• Log P: 1.8051072
• 摩尔折射率: 110.3099 cm^3
• 极化性: 38.347668 Å^3
• 极化表面积: 116.93 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: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.61
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5