N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 505290
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc2c(s1)CCC(C2)C
• InChI: InChI=1S/C16H22N4OS/c1-3-20-10-18-19-15(20)6-7-17-16(21)14-9-12-8-11(2)4-5-13(12)22-14/h9-11H,3-8H2,1-2H3,(H,17,21)
• InChIKey: YAXFTZWMIIADSE-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]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.647359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3682091
• LogD (pH = 7.4): 2.3683689
• Log P: 2.368371
• 摩尔折射率: 90.3472 cm^3
• 极化性: 32.987976 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: 2.89
• LOG S: -3.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5