2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 631919
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4OS/c1-2-14-18-16(20-19-14)23-10-15(22)21-8-7-12(9-21)11-3-5-13(17)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,18,19,20)
• InChIKey: KSRCWMLSAHIZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0625207
• LogD (pH = 7.4): 3.0071855
• Log P: 3.0632875
• 摩尔折射率: 90.5748 cm^3
• 极化性: 33.747696 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5