1-butyl-3-cyclopropyl-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 411102
• 分子式: C16H19F2N3
• 平均质量: 291.3389664
• 单一同位素质量: 291.15470406
• SMILES: n1c(nn(c1Cc1c(cc(cc1)F)F)CCCC)C1CC1
• Canonical SMILES: CCCCn1nc(nc1Cc1ccc(cc1F)F)C1CC1
• InChI: InChI=1S/C16H19F2N3/c1-2-3-8-21-15(19-16(20-21)11-4-5-11)9-12-6-7-13(17)10-14(12)18/h6-7,10-11H,2-5,8-9H2,1H3
• InChIKey: UBGBOYGTKXBINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-cyclopropyl-5-[(2,4-difluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-cyclopropyl-5-[(2,4-difluorophenyl)methyl]-1,2,4-triazole
• 别名: 1-butyl-3-cyclopropyl-5-(2,4-difluorobenzyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4714417
• LogD (pH = 7.4): 4.471645
• Log P: 4.4716473
• 摩尔折射率: 89.6281 cm^3
• 极化性: 28.973948 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.0
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6