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

• ChemBase编号: 865080
• 分子式: C12H16N4OS2
• 平均质量: 296.41164
• 单一同位素质量: 296.07655315
• SMILES: n1(c(nnc1)SCCNC(=O)CCc1sccc1)C
• Canonical SMILES: O=C(CCc1cccs1)NCCSc1nncn1C
• InChI: InChI=1S/C12H16N4OS2/c1-16-9-14-15-12(16)19-8-6-13-11(17)5-4-10-3-2-7-18-10/h2-3,7,9H,4-6,8H2,1H3,(H,13,17)
• InChIKey: QQBOZBIZIITFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.205999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3842996
• LogD (pH = 7.4): 1.3844329
• Log P: 1.3844346
• 摩尔折射率: 80.3215 cm^3
• 极化性: 29.801826 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7