[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 578351
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(CCCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)CCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24FN5/c1-14-11-15(2)25(23-14)10-4-9-24(3)13-17-12-21-22-19(17)16-5-7-18(20)8-6-16/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,22)
• InChIKey: YDRRHVGSAZHBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl]({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 11.595262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6167497
• LogD (pH = 7.4): 1.0118932
• Log P: 2.5492272
• 摩尔折射率: 111.1172 cm^3
• 极化性: 38.302555 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.45
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7