{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 439622
• 分子式: C19H16F2N6
• 平均质量: 366.3673464
• 单一同位素质量: 366.14045098
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C19H16F2N6/c20-15-3-6-17(18(21)7-15)19-14(10-24-26-19)9-22-8-13-1-4-16(5-2-13)27-12-23-11-25-27/h1-7,10-12,22H,8-9H2,(H,24,26)
• InChIKey: JIHKYJFBNQJBFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({[4-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.182513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24075572
• LogD (pH = 7.4): 1.7137282
• Log P: 3.2780302
• 摩尔折射率: 100.3388 cm^3
• 极化性: 38.381287 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6