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

• ChemBase编号: 651571
• 分子式: C17H23N5O2S2
• 平均质量: 393.52682
• 单一同位素质量: 393.129317
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1sc(C2N(C(=O)CSC)CCC2)cc1
• Canonical SMILES: CSCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1nn(c(n1)CC)C
• InChI: InChI=1S/C17H23N5O2S2/c1-4-14-18-17(20-21(14)2)19-16(24)13-8-7-12(26-13)11-6-5-9-22(11)15(23)10-25-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,20,24)
• InChIKey: IANROEYUTZUREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-5-{1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-5-{1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-5-{1-[(methylthio)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.123837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6015103
• LogD (pH = 7.4): 2.5938911
• Log P: 2.6016088
• 摩尔折射率: 117.8619 cm^3
• 极化性: 39.412327 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6