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

• ChemBase编号: 479889
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1([nH]nc(c1)CN(Cc1nccnc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1nccnc1)Cc1cc([nH]n1)C(C)(C)C
• InChI: InChI=1S/C14H21N5/c1-14(2,3)13-7-11(17-18-13)9-19(4)10-12-8-15-5-6-16-12/h5-8H,9-10H2,1-4H3,(H,17,18)
• InChIKey: TUVORMUTEPNGCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9612492
• LogD (pH = 7.4): 1.1332563
• Log P: 1.135956
• 摩尔折射率: 76.0859 cm^3
• 极化性: 29.268528 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5