1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 490869
• 分子式: C9H13FN4OS
• 平均质量: 244.2891232
• 单一同位素质量: 244.07941028
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@@H](CC1)F
• Canonical SMILES: F[C@@H]1CCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C9H13FN4OS/c1-6-11-9(13-12-6)16-5-8(15)14-3-2-7(10)4-14/h7H,2-5H2,1H3,(H,11,12,13)/t7-/m1/s1
• InChIKey: VDWLORLEPVLRFQ-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3R)-3-fluoropyrrolidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-({2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl}thio)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49858025
• LogD (pH = 7.4): 0.45021936
• Log P: 0.4992482
• 摩尔折射率: 60.7907 cm^3
• 极化性: 22.456156 Å^3
• 极化表面积: 61.88 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: 0.48
• LOG S: -1.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3