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

• ChemBase编号: 509525
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1cc2c(s1)CCCC2)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H22N4OS/c25-20(19-12-16-8-4-5-9-18(16)26-19)23-17(15-6-2-1-3-7-15)10-11-24-14-21-13-22-24/h1-3,6-7,12-14,17H,4-5,8-11H2,(H,23,25)
• InChIKey: UMYMPRVWNSWTMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.735012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9321535
• LogD (pH = 7.4): 3.9323952
• Log P: 3.9323983
• 摩尔折射率: 115.658 cm^3
• 极化性: 38.94364 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6