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

• ChemBase编号: 325384
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5/c1-19(2,3)17-9-16(22-23-17)12-25(4)11-14-10-21-24-18(14)13-5-7-15(20)8-6-13/h5-10H,11-12H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: BGMHQDPRSVNEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.159746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.401328
• LogD (pH = 7.4): 3.984527
• Log P: 4.274169
• 摩尔折射率: 99.7401 cm^3
• 极化性: 38.46662 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.52
• LOG S: -3.69
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6