5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide

• ChemBase编号: 764541
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: N1(C(=O)C(C)(C)C)C(c2sc(C(=O)Nc3nc(ns3)C)cc2)CCC1
• Canonical SMILES: Cc1nsc(n1)NC(=O)c1ccc(s1)C1CCCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C17H22N4O2S2/c1-10-18-16(25-20-10)19-14(22)13-8-7-12(24-13)11-6-5-9-21(11)15(23)17(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H,18,19,20,22)
• InChIKey: JKCWDHCCHRRVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2,2-dimethylpropanoyl)-2-pyrrolidinyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.65775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.98085
• LogD (pH = 7.4): 3.958629
• Log P: 3.9811487
• 摩尔折射率: 101.1124 cm^3
• 极化性: 37.440907 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.24
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4