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

• ChemBase编号: 683416
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1([nH]nc(c1)CN(C(Cc1nccnc1)C)C)C(C)(C)C
• Canonical SMILES: CC(N(Cc1cc([nH]n1)C(C)(C)C)C)Cc1nccnc1
• InChI: InChI=1S/C16H25N5/c1-12(8-13-10-17-6-7-18-13)21(5)11-14-9-15(20-19-14)16(2,3)4/h6-7,9-10,12H,8,11H2,1-5H3,(H,19,20)
• InChIKey: IXQJXQXDUZKXKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19638672
• LogD (pH = 7.4): 1.4386582
• Log P: 1.7895437
• 摩尔折射率: 85.2041 cm^3
• 极化性: 32.87979 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6