1-{[5-(4-methyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}azocane

• ChemBase编号: 771464
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3CCCCCCC3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCn2c(C1)cc(n2)CN1CCCCCCC1
• InChI: InChI=1S/C19H28N6O/c1-15-18(21-14-20-15)19(26)24-9-10-25-17(13-24)11-16(22-25)12-23-7-5-3-2-4-6-8-23/h11,14H,2-10,12-13H2,1H3,(H,20,21)
• InChIKey: MJXPXVUZLFYBIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(4-methyl-1H-imidazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}azocane
• IUPAC传统名: 1-{[5-(5-methyl-3H-imidazole-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}azocane
• 别名: 2-(1-azocanylmethyl)-5-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.912665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8342351
• LogD (pH = 7.4): 0.06630312
• Log P: 0.867321
• 摩尔折射率: 113.1426 cm^3
• 极化性: 38.477886 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.36
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3