[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][3-(dimethylamino)-2,2-dimethylpropyl]methylamine

• ChemBase编号: 746298
• 分子式: C15H28N4
• 平均质量: 264.40962
• 单一同位素质量: 264.23139692
• SMILES: c1([nH]nc(c1)CN(CC(CN(C)C)(C)C)C)C1CC1
• Canonical SMILES: CN(Cc1cc([nH]n1)C1CC1)CC(CN(C)C)(C)C
• InChI: InChI=1S/C15H28N4/c1-15(2,10-18(3)4)11-19(5)9-13-8-14(17-16-13)12-6-7-12/h8,12H,6-7,9-11H2,1-5H3,(H,16,17)
• InChIKey: WOJJQKJXFLUTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][3-(dimethylamino)-2,2-dimethylpropyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][3-(dimethylamino)-2,2-dimethylpropyl]methylamine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,N',N',2,2-pentamethylpropane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 14.073508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1307223
• LogD (pH = 7.4): -0.346694
• Log P: 1.9739085
• 摩尔折射率: 81.7528 cm^3
• 极化性: 31.489094 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.0
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7