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

• ChemBase编号: 539975
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)C1CCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C24H28N4O2S/c1-30-20-14-12-19(13-15-20)28-21(26-27-24(28)31-2)16-25-23(29)22(18-10-6-7-11-18)17-8-4-3-5-9-17/h3-5,8-9,12-15,18,22H,6-7,10-11,16H2,1-2H3,(H,25,29)
• InChIKey: SPPCJRYOCMEULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.193597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.482846
• LogD (pH = 7.4): 4.4828606
• Log P: 4.4828615
• 摩尔折射率: 136.008 cm^3
• 极化性: 48.76604 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.47
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6