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

• ChemBase编号: 615695
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1(ncc(c1)CN(Cc1cc(n[nH]1)C(C)(C)C)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5/c1-15-7-6-8-18(9-15)25-13-16(11-21-25)12-24(5)14-17-10-19(23-22-17)20(2,3)4/h6-11,13H,12,14H2,1-5H3,(H,22,23)
• InChIKey: OLIJZXARFBHTHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2095804
• LogD (pH = 7.4): 4.3214107
• Log P: 4.3934474
• 摩尔折射率: 104.475 cm^3
• 极化性: 39.934593 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: 3.99
• LOG S: -4.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6