2-cyclopentyl-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 822283
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CC2CCCC2)nnc1SCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-31-22-13-7-12-21(17-22)29-23(18-26-24(30)16-20-10-5-6-11-20)27-28-25(29)32-15-14-19-8-3-2-4-9-19/h2-4,7-9,12-13,17,20H,5-6,10-11,14-16,18H2,1H3,(H,26,30)
• InChIKey: RGTZDZXSJGRFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[4-(3-methoxyphenyl)-5-[(2-phenylethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}acetamide
• 别名: 2-cyclopentyl-N-({4-(3-methoxyphenyl)-5-[(2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.410912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7154126
• LogD (pH = 7.4): 4.715427
• Log P: 4.7154274
• 摩尔折射率: 140.7553 cm^3
• 极化性: 50.538483 Å^3
• 极化表面积: 69.04 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: 4.19
• LOG S: -7.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9