(2E)-N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 377689
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: n1(c(nnc1SCC)C(NC(=O)/C=C/c1sccc1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C14H18N4OS2/c1-4-20-14-17-16-13(18(14)3)10(2)15-12(19)8-7-11-6-5-9-21-11/h5-10H,4H2,1-3H3,(H,15,19)/b8-7+
• InChIKey: ONMIHCOWAXBHLR-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.776371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.542329
• LogD (pH = 7.4): 2.542356
• Log P: 2.5423565
• 摩尔折射率: 90.1999 cm^3
• 极化性: 33.293808 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5