[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 842158
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1([nH]nc(c1)CN(Cc1c(n2nccc2)ccc(c1)F)C)C1CC1
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H20FN5/c1-23(12-16-10-17(22-21-16)13-3-4-13)11-14-9-15(19)5-6-18(14)24-8-2-7-20-24/h2,5-10,13H,3-4,11-12H2,1H3,(H,21,22)
• InChIKey: NAQOAMHELFCQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5424949
• LogD (pH = 7.4): 2.7759838
• Log P: 2.8766227
• 摩尔折射率: 93.2997 cm^3
• 极化性: 35.217186 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.95
• LOG S: -3.08
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6