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

• ChemBase编号: 781610
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H16N6O2S/c1-24-14(11-13(22-24)15-6-4-10-27-15)18(25)20-9-7-16-21-17(23-26-16)12-5-2-3-8-19-12/h2-6,8,10-11H,7,9H2,1H3,(H,20,25)
• InChIKey: LDVIPDJKGQJXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.150993 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.626303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.300638
• LogD (pH = 7.4): 2.300641
• Log P: 2.3006413
• 摩尔折射率: 122.6054 cm^3

Provided by Chembridge

• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.56