(2S)-2-[1-(2,4-difluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 548535
• 分子式: C16H19F2N5OS
• 平均质量: 367.4167664
• 单一同位素质量: 367.12783769
• SMILES: c1(n(nc(n1)CCSC)c1c(cc(cc1)F)F)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: CSCCc1nn(c(n1)[C@@H]1CCCN1C(=O)N)c1ccc(cc1F)F
• InChI: InChI=1S/C16H19F2N5OS/c1-25-8-6-14-20-15(13-3-2-7-22(13)16(19)24)23(21-14)12-5-4-10(17)9-11(12)18/h4-5,9,13H,2-3,6-8H2,1H3,(H2,19,24)/t13-/m0/s1
• InChIKey: IEOFQRZIDBXSPW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[1-(2,4-difluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-[2-(2,4-difluorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-{1-(2,4-difluorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.145608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7933648
• LogD (pH = 7.4): 2.7933743
• Log P: 2.7933745
• 摩尔折射率: 93.8361 cm^3
• 极化性: 35.281044 Å^3
• 极化表面积: 77.04 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: 1.11
• LOG S: -2.83
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5