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

• ChemBase编号: 517277
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5/c1-23(13-16-10-21-24(2)19(16)15-3-4-15)11-14-9-22-25(12-14)18-7-5-17(20)6-8-18/h5-10,12,15H,3-4,11,13H2,1-2H3
• InChIKey: FPJPUMDRZAJWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]({[1-(4-fluorophenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2394208
• LogD (pH = 7.4): 2.7152996
• Log P: 2.9188268
• 摩尔折射率: 109.0379 cm^3
• 极化性: 36.976135 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: 2.8
• LOG S: -3.06
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6