5-[1-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 711300
• 分子式: C15H11F2N5
• 平均质量: 299.2781464
• 单一同位素质量: 299.09825182
• SMILES: c1(n(nc(n1)C)c1cc(c(cc1)F)F)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cc(n(c1)C)c1nc(nn1c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C15H11F2N5/c1-9-19-15(14-5-10(7-18)8-21(14)2)22(20-9)11-3-4-12(16)13(17)6-11/h3-6,8H,1-2H3
• InChIKey: FWDIBPUBWJYYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-[1-(3,4-difluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1707284
• LogD (pH = 7.4): 3.170745
• Log P: 3.1707451
• 摩尔折射率: 89.0072 cm^3
• 极化性: 29.203367 Å^3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.6
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 2