3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 622743
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: n1c(onc1CNC(=O)CCc1n(cnn1)C)c1sccc1
• Canonical SMILES: O=C(CCc1nncn1C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C13H14N6O2S/c1-19-8-15-17-11(19)4-5-12(20)14-7-10-16-13(21-18-10)9-3-2-6-22-9/h2-3,6,8H,4-5,7H2,1H3,(H,14,20)
• InChIKey: IZFKIDJQYZIRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.56419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0956906
• LogD (pH = 7.4): 0.09585945
• Log P: 0.095864356
• 摩尔折射率: 92.9095 cm^3
• 极化性: 30.375553 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.76
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6