2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 632528
• 分子式: C14H14N6O2S2
• 平均质量: 362.42996
• 单一同位素质量: 362.06196572
• SMILES: s1c(nnc1NC(=O)N1C(c2nonc2C)CCC1)c1sccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C14H14N6O2S2/c1-8-11(19-22-18-8)9-4-2-6-20(9)14(21)15-13-17-16-12(24-13)10-5-3-7-23-10/h3,5,7,9H,2,4,6H2,1H3,(H,15,17,21)
• InChIKey: LTFDHQACGFQPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.224777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7298836
• LogD (pH = 7.4): 1.7292742
• Log P: 1.7298914
• 摩尔折射率: 102.5259 cm^3
• 极化性: 33.671543 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3