2-chloro-5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 653707
• 分子式: C14H13ClN4S
• 平均质量: 304.79782
• 单一同位素质量: 304.05494512
• SMILES: n1nn(cc1c1cnc(cc1)Cl)CCc1c(ccs1)C
• Canonical SMILES: Clc1ccc(cn1)c1nnn(c1)CCc1sccc1C
• InChI: InChI=1S/C14H13ClN4S/c1-10-5-7-20-13(10)4-6-19-9-12(17-18-19)11-2-3-14(15)16-8-11/h2-3,5,7-9H,4,6H2,1H3
• InChIKey: HILDDZDNUTWULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 2-chloro-5-{1-[2-(3-methylthiophen-2-yl)ethyl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-chloro-5-{1-[2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.09929
• LogD (pH = 7.4): 4.0992923
• Log P: 4.0992923
• 摩尔折射率: 93.2009 cm^3
• 极化性: 31.775684 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.03
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4