5-{1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-3-chloro-1,2-dihydropyridin-2-one

• ChemBase编号: 625794
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: c1(n(nc(n1)CCSC)C(C)(C)C)c1cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CSCCc1nn(c(n1)c1c[nH]c(=O)c(c1)Cl)C(C)(C)C
• InChI: InChI=1S/C14H19ClN4OS/c1-14(2,3)19-12(17-11(18-19)5-6-21-4)9-7-10(15)13(20)16-8-9/h7-8H,5-6H2,1-4H3,(H,16,20)
• InChIKey: QQUXZVMHUAINFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-3-chloro-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{2-tert-butyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-3-chloro-1H-pyridin-2-one
• 别名: 5-{1-tert-butyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-3-chloropyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.796797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0471504
• LogD (pH = 7.4): 3.0455842
• Log P: 3.0471723
• 摩尔折射率: 100.2795 cm^3
• 极化性: 33.198044 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.82
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5