4-[5-(2-butyl-1H-imidazol-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine

• ChemBase编号: 374521
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12nc(c3nc([nH]c3)CCCC)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)c1[nH]c2c(n1)n(nc2)C1CCN(CC1)C
• InChI: InChI=1S/C17H25N7/c1-3-4-5-15-18-10-13(20-15)16-21-14-11-19-24(17(14)22-16)12-6-8-23(2)9-7-12/h10-12H,3-9H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: XRJMPPSMXZKWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2-butyl-1H-imidazol-4-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[5-(2-butyl-1H-imidazol-4-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]-1-methylpiperidine
• 别名: 5-(2-butyl-1H-imidazol-4-yl)-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.036948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7413415
• LogD (pH = 7.4): 0.06928347
• Log P: 0.77754754
• 摩尔折射率: 115.4791 cm^3
• 极化性: 36.937428 Å^3
• 极化表面积: 78.42 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: 2.42
• LOG S: -2.65
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 5