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

• ChemBase编号: 399821
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1cccs1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2S/c1-23(10-14-20-16(22-25-14)11-4-2-6-18-8-11)17(24)12-9-19-21-15(12)13-5-3-7-26-13/h2-9H,10H2,1H3,(H,19,21)
• InChIKey: FEPZLBNBNGVMNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.077873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0412247
• LogD (pH = 7.4): 2.038099
• Log P: 2.0471203
• 摩尔折射率: 108.0812 cm^3
• 极化性: 37.38545 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.52
• LOG S: -3.17
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5