[(5-tert-butyl-1H-pyrazol-3-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 390648
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H27N5/c1-11-14(12(2)18-17-11)7-8-21(6)10-13-9-15(20-19-13)16(3,4)5/h9H,7-8,10H2,1-6H3,(H,17,18)(H,19,20)
• InChIKey: LTHMEKCVERYSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 13.913307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3022954
• LogD (pH = 7.4): 1.9859608
• Log P: 2.4136057
• 摩尔折射率: 89.1055 cm^3
• 极化性: 33.1607 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: 2.89
• LOG S: -2.77
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6