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

• ChemBase编号: 659996
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1(nc(cc1C)C)CCN(Cc1c(n2nccc2)ccc(c1)F)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H22FN5/c1-14-11-15(2)23(21-14)10-9-22(3)13-16-12-17(19)5-6-18(16)24-8-4-7-20-24/h4-8,11-12H,9-10,13H2,1-3H3
• InChIKey: KGGBQYAEIHSSOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.079092406
• LogD (pH = 7.4): 1.8548458
• Log P: 2.7036755
• 摩尔折射率: 105.9124 cm^3
• 极化性: 35.788338 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 3.2
• LOG S: -3.31
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6