[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 519966
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(nn(c1)C)C)CN(Cc1c(n[nH]c1)c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C18H22FN5O/c1-12-15(11-24(3)22-12)10-23(2)9-14-8-20-21-18(14)13-5-6-17(25-4)16(19)7-13/h5-8,11H,9-10H2,1-4H3,(H,20,21)
• InChIKey: RQKFPRQQYABCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.471811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17223634
• LogD (pH = 7.4): 1.9183487
• Log P: 2.5206363
• 摩尔折射率: 107.8394 cm^3
• 极化性: 37.217846 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.07
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5