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

• ChemBase编号: 744371
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C18H15N5O3S/c24-15-6-2-1-5-12(15)13-9-14(22-21-13)18(25)19-10-16-20-17(26-23-16)8-11-4-3-7-27-11/h1-7,9,24H,8,10H2,(H,19,25)(H,21,22)
• InChIKey: CDQQGTDFVQSVIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81321
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.875504
• LogD (pH = 7.4): 2.8594303
• Log P: 2.875722
• 摩尔折射率: 101.135 cm^3
• 极化性: 38.127537 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: 0.45
• LOG S: -1.78
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 6