N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 691992
• 分子式: C14H17N5OS2
• 平均质量: 335.44768
• 单一同位素质量: 335.08745219
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CSc2ccccn2)nnc1SC
• InChI: InChI=1S/C14H17N5OS2/c1-3-8-19-11(17-18-14(19)21-2)9-16-12(20)10-22-13-6-4-5-7-15-13/h3-7H,1,8-10H2,2H3,(H,16,20)
• InChIKey: KMPUPVWHXWINFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[5-(methylsulfanyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[4-allyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.644666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5448656
• LogD (pH = 7.4): 1.5477033
• Log P: 1.5477419
• 摩尔折射率: 93.3268 cm^3
• 极化性: 34.95973 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7