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

• ChemBase编号: 360487
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1c(n(nc1C)CCNC(=O)c1sc2c(c1)CC(CC2)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-10-4-5-14-13(8-10)9-15(22-14)16(21)17-6-7-20-12(3)18-11(2)19-20/h9-10H,4-8H2,1-3H3,(H,17,21)
• InChIKey: KBILBOGBXAGSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6304655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9625008
• LogD (pH = 7.4): 2.9634175
• Log P: 2.9634292
• 摩尔折射率: 100.1235 cm^3
• 极化性: 32.904137 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.61
• LOG S: -3.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4