N-[2-(5-methylthiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 530410
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n1cnn(c1)CCC(=O)NCCc1sc(cc1)C
• Canonical SMILES: O=C(CCn1cncn1)NCCc1ccc(s1)C
• InChI: InChI=1S/C12H16N4OS/c1-10-2-3-11(18-10)4-6-14-12(17)5-7-16-9-13-8-15-16/h2-3,8-9H,4-7H2,1H3,(H,14,17)
• InChIKey: GAFAZIDDCVYIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4179492
• LogD (pH = 7.4): 1.4181892
• Log P: 1.4181923
• 摩尔折射率: 83.0626 cm^3
• 极化性: 26.716518 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: -3.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6