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

• ChemBase编号: 834730
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1(nc(cc1C)C)CCN(Cc1n[nH]c(c1)C(C)(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C16H27N5/c1-12-9-13(2)21(19-12)8-7-20(6)11-14-10-15(18-17-14)16(3,4)5/h9-10H,7-8,11H2,1-6H3,(H,17,18)
• InChIKey: VJKFEAJKOUPEBT-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-1-yl)ethyl]methylamine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][2-(3,5-dimethylpyrazol-1-yl)ethyl]methylamine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylethanamine

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): 0.90501827
• LogD (pH = 7.4): 2.2051318
• Log P: 2.3258684
• 摩尔折射率: 99.0429 cm^3
• 极化性: 33.158688 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: 3.04
• LOG S: -2.9
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6