N-cyclopropyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 861169
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c([nH]nc1CC)SCC(=O)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-2-16-19-18(21-20-16)24-13-17(23)22(15-10-11-15)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,10-13H2,1H3,(H,19,20,21)
• InChIKey: JCLRLPAZMRZCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-cyclopropyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.2463255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5553045
• LogD (pH = 7.4): 3.4999688
• Log P: 3.5560713
• 摩尔折射率: 95.7065 cm^3
• 极化性: 36.629555 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8