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

• ChemBase编号: 772384
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-18(14-10-20-22-17(14)12-5-2-1-3-6-12)19-11-16-21-15(23-25-16)9-13-7-4-8-26-13/h1-8,10H,9,11H2,(H,19,24)(H,20,22)
• InChIKey: JIYLVJKXVPFYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.904088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.279501
• LogD (pH = 7.4): 3.2781975
• Log P: 3.2795448
• 摩尔折射率: 99.2766 cm^3
• 极化性: 37.4892 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6