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

• ChemBase编号: 622057
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(sc(C2N(C(=O)CCCn3ncnc3)CCC2)cc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C18H25N5O2S/c1-3-21(2)18(25)16-9-8-15(26-16)14-6-4-11-23(14)17(24)7-5-10-22-13-19-12-20-22/h8-9,12-14H,3-7,10-11H2,1-2H3
• InChIKey: OOMXLDIEFUVYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-5-{1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-ethyl-N-methyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2485666
• LogD (pH = 7.4): 1.2488087
• Log P: 1.2488118
• 摩尔折射率: 113.4083 cm^3
• 极化性: 38.14638 Å^3
• 极化表面积: 71.33 Å^2