5-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 359962
• 分子式: C15H18N4O2S3
• 平均质量: 382.52402
• 单一同位素质量: 382.05918884
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCSc1sc(nn1)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCSc1nnc(s1)C
• InChI: InChI=1S/C15H18N4O2S3/c1-9-17-18-15(23-9)22-8-6-13(20)19-7-2-3-10(19)11-4-5-12(24-11)14(16)21/h4-5,10H,2-3,6-8H2,1H3,(H2,16,21)
• InChIKey: FIXVRWRPJHGNTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5214475
• LogD (pH = 7.4): 1.5214504
• Log P: 1.5214502
• 摩尔折射率: 98.0871 cm^3
• 极化性: 36.68067 Å^3
• 极化表面积: 89.18 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: 0.12
• LOG S: -3.4
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 6