[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 863790
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1n2c(cc1CN(Cc1cc(n[nH]1)C(C)(C)C)C)CNCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCNC2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H26N6/c1-16(2,3)15-8-12(18-19-15)10-21(4)11-13-7-14-9-17-5-6-22(14)20-13/h7-8,17H,5-6,9-11H2,1-4H3,(H,18,19)
• InChIKey: ZHNKUIRBWXYTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.423631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93680996
• LogD (pH = 7.4): 1.1731676
• Log P: 1.6103643
• 摩尔折射率: 100.6098 cm^3
• 极化性: 34.107113 Å^3
• 极化表面积: 61.77 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: 2
• Log P: 0.73
• LOG S: -1.02
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5