[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 770988
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1([nH]nc(c1)CN(C(Cc1nccc(c1)C)C)C)C(C)(C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H28N4/c1-13-7-8-19-15(9-13)10-14(2)22(6)12-16-11-17(21-20-16)18(3,4)5/h7-9,11,14H,10,12H2,1-6H3,(H,20,21)
• InChIKey: YSUOTQNRZUOSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2879581
• LogD (pH = 7.4): 3.0329258
• Log P: 3.5206375
• 摩尔折射率: 92.4022 cm^3
• 极化性: 35.554005 Å^3
• 极化表面积: 44.81 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: 3.08
• LOG S: -1.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6