2-(2-{1-[(4-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}ethyl)pyrazine

• ChemBase编号: 379040
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1c(nn(c1CCc1nccnc1)Cc1ccc(F)cc1)C1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CCc1cnccn1)C1CCOCC1
• InChI: InChI=1S/C20H22FN5O/c21-17-3-1-15(2-4-17)14-26-19(6-5-18-13-22-9-10-23-18)24-20(25-26)16-7-11-27-12-8-16/h1-4,9-10,13,16H,5-8,11-12,14H2
• InChIKey: YOHXPFXEEJFBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(4-fluorophenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}ethyl)pyrazine
• IUPAC传统名: 2-(2-{2-[(4-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl}ethyl)pyrazine
• 别名: 2-{2-[1-(4-fluorobenzyl)-3-(tetrahydro-2H-pyran-4-yl)-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): 2.2582917
• LogD (pH = 7.4): 2.2586918
• Log P: 2.258697
• 摩尔折射率: 111.3656 cm^3
• 极化性: 37.711514 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 6