{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine

• ChemBase编号: 643081
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5/c1-11(7-16-8-12(2)21-22-16)19-9-14-10-20-23-17(14)13-3-5-15(18)6-4-13/h3-6,8,10-11,19H,7,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: DVHLWFIGTGXCNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.422063
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.620897
• LogD (pH = 7.4): 0.3946378
• Log P: 2.5681195
• 摩尔折射率: 90.0272 cm^3
• 极化性: 34.703976 Å^3
• 极化表面积: 69.39 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: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -2.3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 6