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

• ChemBase编号: 365323
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2S/c1-11-7-8-15(26-11)13-9-14(21-20-13)17(24)19-10-16-22-23-18(25-16)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: QSOCAMXLZQAKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5315385
• LogD (pH = 7.4): 2.5208402
• Log P: 2.5316813
• 摩尔折射率: 110.2752 cm^3
• 极化性: 38.180775 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5