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

• ChemBase编号: 684288
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)CC1CCCC1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)CC1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-14-8-4-7-11-17(14)13-26-20-23-22-19(24(20)3)15(2)21-18(25)12-16-9-5-6-10-16/h4,7-8,11,15-16H,5-6,9-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: HKCSDAJJZMSBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.170197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.008639
• LogD (pH = 7.4): 4.0086637
• Log P: 4.0086646
• 摩尔折射率: 108.9753 cm^3
• 极化性: 41.345554 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.49
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7