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

• ChemBase编号: 509631
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1nn(c(n1)C)CCC(=O)N1C(c2sc(C(=O)N(CC)C)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)CCn1nnnc1C)C
• InChI: InChI=1S/C17H24N6O2S/c1-4-21(3)17(25)15-8-7-14(26-15)13-6-5-10-22(13)16(24)9-11-23-12(2)18-19-20-23/h7-8,13H,4-6,9-11H2,1-3H3
• InChIKey: VHGFIKKXNKOIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-5-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-ethyl-N-methyl-5-{1-[3-(5-methyl-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): 0.7213402
• LogD (pH = 7.4): 0.72134084
• Log P: 0.72134084
• 摩尔折射率: 112.4931 cm^3
• 极化性: 37.247143 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.43
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6