N,N-diethyl-5-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 602647
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(sc(C2N(C(=O)CCn3nnnc3)CCC2)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)CCn1cnnn1)CC
• InChI: InChI=1S/C17H24N6O2S/c1-3-21(4-2)17(25)15-8-7-14(26-15)13-6-5-10-23(13)16(24)9-11-22-12-18-19-20-22/h7-8,12-13H,3-6,9-11H2,1-2H3
• InChIKey: QUNSMHGSJKMOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N,N-diethyl-5-{1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N,N-diethyl-5-{1-[3-(1H-tetrazol-1-yl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9550839
• LogD (pH = 7.4): 0.955084
• Log P: 0.955084
• 摩尔折射率: 112.801 cm^3
• 极化性: 37.323055 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.4
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7