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

• ChemBase编号: 415780
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)NCCCn1nncc1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C15H20N4OS/c1-11-3-4-13-12(9-11)10-14(21-13)15(20)16-5-2-7-19-8-6-17-18-19/h6,8,10-11H,2-5,7,9H2,1H3,(H,16,20)
• InChIKey: GGOSHKSVVQHJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7408135
• LogD (pH = 7.4): 2.740821
• Log P: 2.7408211
• 摩尔折射率: 95.1067 cm^3
• 极化性: 31.228832 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: 2.8
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5