N-ethyl-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 682953
• 分子式: C15H18N4O2S2
• 平均质量: 350.45902
• 单一同位素质量: 350.08711784
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NCC)cc3)CCC2)c(nns1)C
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1snnc1C
• InChI: InChI=1S/C15H18N4O2S2/c1-3-16-14(20)12-7-6-11(22-12)10-5-4-8-19(10)15(21)13-9(2)17-18-23-13/h6-7,10H,3-5,8H2,1-2H3,(H,16,20)
• InChIKey: JPXZQVXOPHJIIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7902681
• LogD (pH = 7.4): 1.7902681
• Log P: 1.7902682
• 摩尔折射率: 90.8249 cm^3
• 极化性: 33.425175 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: 0.96
• LOG S: -2.57
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4