2-{2-[1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase编号: 591679
• 分子式: C17H17Cl2N5O
• 平均质量: 378.25578
• 单一同位素质量: 377.08101555
• SMILES: n1(c(nc(n1)CCOC)CCc1nccnc1)c1cc(ccc1Cl)Cl
• Canonical SMILES: COCCc1nn(c(n1)CCc1cnccn1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C17H17Cl2N5O/c1-25-9-6-16-22-17(5-3-13-11-20-7-8-21-13)24(23-16)15-10-12(18)2-4-14(15)19/h2,4,7-8,10-11H,3,5-6,9H2,1H3
• InChIKey: KNWRVXMEBVYDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[2-(2,5-dichlorophenyl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-{2-[1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.822594
• LogD (pH = 7.4): 2.8227935
• Log P: 2.822796
• 摩尔折射率: 98.0066 cm^3
• 极化性: 37.775757 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.23
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 7