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

• ChemBase编号: 835643
• 分子式: C27H31FN6O2S
• 平均质量: 522.6374432
• 单一同位素质量: 522.22132348
• SMILES: n1(c(nnc1CNC(=O)Cc1ccc(N2C(=O)NCC2)cc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C27H31FN6O2S/c28-21-8-12-23(13-9-21)34-24(31-32-27(34)37-18-20-4-2-1-3-5-20)17-30-25(35)16-19-6-10-22(11-7-19)33-15-14-29-26(33)36/h6-13,20H,1-5,14-18H2,(H,29,36)(H,30,35)
• InChIKey: DZUCXLCLAKEBAD-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-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.690559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9141216
• LogD (pH = 7.4): 3.9141343
• Log P: 3.9141364
• 摩尔折射率: 154.0148 cm^3
• 极化性: 54.886005 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -8.4
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 9