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

• ChemBase编号: 620421
• 分子式: C28H32FN5O2S
• 平均质量: 521.6493832
• 单一同位素质量: 521.22607451
• SMILES: n1(c(nnc1CNC(=O)CN1C(=O)CC(C1)c1ccccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C28H32FN5O2S/c29-23-11-13-24(14-12-23)34-25(31-32-28(34)37-19-20-7-3-1-4-8-20)16-30-26(35)18-33-17-22(15-27(33)36)21-9-5-2-6-10-21/h2,5-6,9-14,20,22H,1,3-4,7-8,15-19H2,(H,30,35)
• InChIKey: OGWRGCCREYKTCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.509728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1035724
• LogD (pH = 7.4): 4.103584
• Log P: 4.103587
• 摩尔折射率: 154.8717 cm^3
• 极化性: 55.59629 Å^3

Provided by Chembridge

• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -7.32