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

• ChemBase编号: 833280
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H22FN5/c1-24(12-15-9-18(22-21-15)13-7-8-13)10-14-11-25(2)23-19(14)16-5-3-4-6-17(16)20/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H,21,22)
• InChIKey: UQATVDAJJIBVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-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): 1.7416462
• LogD (pH = 7.4): 3.1059954
• Log P: 3.25174
• 摩尔折射率: 108.6056 cm^3
• 极化性: 37.664417 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: 3.36
• LOG S: -3.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6