N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 864302
• 分子式: C23H24FN5O2S
• 平均质量: 453.5323632
• 单一同位素质量: 453.16347425
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN5O2S/c1-28-20(26-27-23(28)32-15-16-7-9-19(24)10-8-16)12-25-21(30)14-29-13-18(11-22(29)31)17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,25,30)
• InChIKey: SKADUQBGEVWKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-({5-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.0558164
• Log P: 2.0558186
• 摩尔折射率: 123.6424 cm^3
• 极化性: 46.3909 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.772581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0557895

Provided by Chembridge

• Log P: 1.4
• LOG S: -5.66
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1