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

• ChemBase编号: 822138
• 分子式: C27H30FN5O2S
• 平均质量: 507.6228032
• 单一同位素质量: 507.21042445
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2cccc(c2)N2CCCC2=O)nnc1SCC1CCCCC1
• InChI: InChI=1S/C27H30FN5O2S/c28-21-11-13-22(14-12-21)33-24(30-31-27(33)36-18-19-6-2-1-3-7-19)17-29-26(35)20-8-4-9-23(16-20)32-15-5-10-25(32)34/h4,8-9,11-14,16,19H,1-3,5-7,10,15,17-18H2,(H,29,35)
• InChIKey: IZUOIFMRCQHPDU-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)-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4423537
• LogD (pH = 7.4): 4.442368
• Log P: 4.4423685
• 摩尔折射率: 151.2543 cm^3
• 极化性: 53.529865 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -8.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8