N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 389983
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C15H16N4OS/c1-2-19-10-17-18-14(19)7-8-16-15(20)13-9-11-5-3-4-6-12(11)21-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,20)
• InChIKey: UWDPXYVLWPYNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5920792
• LogD (pH = 7.4): 1.5922389
• Log P: 1.592241
• 摩尔折射率: 84.6126 cm^3
• 极化性: 32.156857 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.92
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5