3-(2-fluorophenyl)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 648590
• 分子式: C20H19FN4OS
• 平均质量: 382.4544632
• 单一同位素质量: 382.12636047
• SMILES: s1c(NC(=O)N2CC(c3c(F)cccc3)CC2)nnc1c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C20H19FN4OS/c1-13-6-2-3-7-15(13)18-23-24-19(27-18)22-20(26)25-11-10-14(12-25)16-8-4-5-9-17(16)21/h2-9,14H,10-12H2,1H3,(H,22,24,26)
• InChIKey: MGLJGJYJPGHGTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2755995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3695197
• LogD (pH = 7.4): 4.3689775
• Log P: 4.369527
• 摩尔折射率: 116.6624 cm^3
• 极化性: 39.372547 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3