N-cyclopentyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 373899
• 分子式: C13H20N4OS
• 平均质量: 280.3891
• 单一同位素质量: 280.13578228
• SMILES: n1c([nH]nc1C)SCC(=O)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)CSc1[nH]nc(n1)C)C1CCCC1
• InChI: InChI=1S/C13H20N4OS/c1-3-8-17(11-6-4-5-7-11)12(18)9-19-13-14-10(2)15-16-13/h3,11H,1,4-9H2,2H3,(H,14,15,16)
• InChIKey: ZFFBNEBNBZKNJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3606675
• LogD (pH = 7.4): 2.3123064
• Log P: 2.3613355
• 摩尔折射率: 79.1998 cm^3
• 极化性: 29.752193 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6