N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 417404
• 分子式: C25H30N6O2S
• 平均质量: 478.6097
• 单一同位素质量: 478.21509523
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)NCC2)ccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccc(c2)N2CCNC2=O)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C25H30N6O2S/c1-18(2)17-31-22(28-29-25(31)34-14-11-19-7-4-3-5-8-19)16-27-23(32)20-9-6-10-21(15-20)30-13-12-26-24(30)33/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,26,33)(H,27,32)
• InChIKey: FQRYUUCGVYVKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[4-(2-methylpropyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-({4-isobutyl-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.426325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2764359
• LogD (pH = 7.4): 3.2764645
• Log P: 3.276465
• 摩尔折射率: 137.0169 cm^3
• 极化性: 51.220375 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 2.44
• LOG S: -7.42
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 9