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

• ChemBase编号: 502439
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: n1c(n(nc1C)CCCNC(=O)c1sc2c(c1)CC(CC2)C)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H24N4OS/c1-11-5-6-15-14(9-11)10-16(23-15)17(22)18-7-4-8-21-13(3)19-12(2)20-21/h10-11H,4-9H2,1-3H3,(H,18,22)
• InChIKey: UZQYLCDNDRXVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-methyl-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): 3.0355349
• LogD (pH = 7.4): 3.0364726
• Log P: 3.0364847
• 摩尔折射率: 104.9889 cm^3
• 极化性: 34.73866 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: 2.83
• LOG S: -4.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5