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

• ChemBase编号: 503091
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(c2c(cc(cc2)OC)F)c(c[nH]n1)CNCc1ccc(n2ncnc2)cc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H19FN6O/c1-28-17-6-7-18(19(21)8-17)20-15(11-24-26-20)10-22-9-14-2-4-16(5-3-14)27-13-23-12-25-27/h2-8,11-13,22H,9-10H2,1H3,(H,24,26)
• InChIKey: PHNBLAABACTMCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210226
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05965301
• LogD (pH = 7.4): 1.4132682
• Log P: 2.977657
• 摩尔折射率: 106.5856 cm^3
• 极化性: 41.244186 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.7
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 6