[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 599821
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1([nH]nc(c1)CN(CCn1nccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C14H23N5/c1-14(2,3)13-10-12(16-17-13)11-18(4)8-9-19-7-5-6-15-19/h5-7,10H,8-9,11H2,1-4H3,(H,16,17)
• InChIKey: MKMDVEREFHDBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 13.915175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5729223
• LogD (pH = 7.4): 1.8735148
• Log P: 1.9949368
• 摩尔折射率: 89.3017 cm^3
• 极化性: 29.63347 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: 2.12
• LOG S: -1.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6