2-(1H-imidazol-1-ylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 620361
• 分子式: C12H13F3N6OS
• 平均质量: 346.3314296
• 单一同位素质量: 346.08236473
• SMILES: c1(sc(NC(=O)N2C(Cn3cncc3)CCC2)nn1)C(F)(F)F
• Canonical SMILES: O=C(N1CCCC1Cn1cncc1)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N6OS/c13-12(14,15)9-18-19-10(23-9)17-11(22)21-4-1-2-8(21)6-20-5-3-16-7-20/h3,5,7-8H,1-2,4,6H2,(H,17,19,22)
• InChIKey: UGEQQMFKDXQCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.162299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8804789
• LogD (pH = 7.4): 1.3441448
• Log P: 1.4119437
• 摩尔折射率: 78.7982 cm^3
• 极化性: 27.838942 Å^3
• 极化表面积: 75.94 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: 0.64
• LOG S: -2.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3