5-(2,3-difluoro-4-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 501511
• 分子式: C19H23F2N3O3
• 平均质量: 379.4010264
• 单一同位素质量: 379.17074805
• SMILES: c1(nc(nn1CC1OCCOC1)C1CCOCC1)c1c(c(c(cc1)C)F)F
• Canonical SMILES: Cc1ccc(c(c1F)F)c1nc(nn1CC1COCCO1)C1CCOCC1
• InChI: InChI=1S/C19H23F2N3O3/c1-12-2-3-15(17(21)16(12)20)19-22-18(13-4-6-25-7-5-13)23-24(19)10-14-11-26-8-9-27-14/h2-3,13-14H,4-11H2,1H3
• InChIKey: RRQRXMXQPWIFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluoro-4-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,3-difluoro-4-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 5-(2,3-difluoro-4-methylphenyl)-1-(1,4-dioxan-2-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9835339
• LogD (pH = 7.4): 2.983552
• Log P: 2.9835522
• 摩尔折射率: 117.8744 cm^3
• 极化性: 36.60736 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.63
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4