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

• ChemBase编号: 670554
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(C(=O)N(Cc2n(cnn2)CC)C)scc2c1CCCC2
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1scc2c1CCCC2)C
• InChI: InChI=1S/C15H20N4OS/c1-3-19-10-16-17-13(19)8-18(2)15(20)14-12-7-5-4-6-11(12)9-21-14/h9-10H,3-8H2,1-2H3
• InChIKey: MNANQABDHHBSNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9354572
• LogD (pH = 7.4): 1.9355743
• Log P: 1.9355757
• 摩尔折射率: 86.0578 cm^3
• 极化性: 31.149496 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4