(4S)-4-[3-(3,4-difluorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-4-acetamidobutanamide

• ChemBase编号: 368199
• 分子式: C16H19F2N5O3
• 平均质量: 367.3505664
• 单一同位素质量: 367.14559593
• SMILES: n1c(n(nc1c1cc(c(cc1)F)F)CCO)[C@@H](NC(=O)C)CCC(=O)N
• Canonical SMILES: OCCn1nc(nc1[C@@H](NC(=O)C)CCC(=O)N)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H19F2N5O3/c1-9(25)20-13(4-5-14(19)26)16-21-15(22-23(16)6-7-24)10-2-3-11(17)12(18)8-10/h2-3,8,13,24H,4-7H2,1H3,(H2,19,26)(H,20,25)/t13-/m0/s1
• InChIKey: CFGPPCNEZHIWNR-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[3-(3,4-difluorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-4-acetamidobutanamide
• IUPAC传统名: (4S)-4-[5-(3,4-difluorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-acetamidobutanamide
• 别名: (4S)-4-(acetylamino)-4-[3-(3,4-difluorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 11.7103815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.17840257
• LogD (pH = 7.4): 0.17838775
• Log P: 0.17840722
• 摩尔折射率: 110.6224 cm^3
• 极化性: 33.749252 Å^3
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.09
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 8