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

• ChemBase编号: 658404
• 分子式: C26H30FN5O2S
• 平均质量: 495.6121032
• 单一同位素质量: 495.21042445
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C26H30FN5O2S/c1-18(2)14-32-23(29-30-26(32)35-17-20-10-6-7-11-22(20)27)13-28-24(33)16-31-15-21(12-25(31)34)19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,28,33)
• InChIKey: PRBIGEXWYAIJBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.470189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3000941
• LogD (pH = 7.4): 3.300118
• Log P: 3.3001218
• 摩尔折射率: 137.3866 cm^3
• 极化性: 51.8986 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.92
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9