5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 641797
• 分子式: C15H18F2N4O
• 平均质量: 308.3264264
• 单一同位素质量: 308.14486766
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c(ccc2OC)F)F)CCC1
• Canonical SMILES: COc1ccc(c(c1CN1CCCC1c1[nH]nc(n1)C)F)F
• InChI: InChI=1S/C15H18F2N4O/c1-9-18-15(20-19-9)12-4-3-7-21(12)8-10-13(22-2)6-5-11(16)14(10)17/h5-6,12H,3-4,7-8H2,1-2H3,(H,18,19,20)
• InChIKey: BJFAGZKBYPGGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-[1-(2,3-difluoro-6-methoxybenzyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.358182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4940257
• LogD (pH = 7.4): 2.5755286
• Log P: 2.6214194
• 摩尔折射率: 80.2085 cm^3
• 极化性: 29.545303 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.47
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4