3-(4-hydroxyphenyl)-N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 838853
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C21H19N5O3/c1-13-2-4-15(5-3-13)20-23-19(29-26-20)10-11-22-21(28)18-12-17(24-25-18)14-6-8-16(27)9-7-14/h2-9,12,27H,10-11H2,1H3,(H,22,28)(H,24,25)
• InChIKey: KKFOMBNBTXDZFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.14993
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6923156
• LogD (pH = 7.4): 3.6848724
• Log P: 3.6924338
• 摩尔折射率: 120.0505 cm^3
• 极化性: 41.950085 Å^3
• 极化表面积: 116.93 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: 6
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.5
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 6