N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase编号: 629841
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(n[nH]c1)SCC(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)CSc1n[nH]cn1
• InChI: InChI=1S/C18H20N4OS/c23-17(13-24-18-19-14-20-21-18)22(16-10-4-5-11-16)12-6-9-15-7-2-1-3-8-15/h1-3,7-8,14,16H,4-5,10-13H2,(H,19,20,21)
• InChIKey: VNJFLLCVAKEHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 9.061856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2578678
• LogD (pH = 7.4): 3.2488241
• Log P: 3.2579913
• 摩尔折射率: 96.1299 cm^3
• 极化性: 36.718376 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7