1-methyl-4-{5-[2-(5-methylfuran-2-yl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine

• ChemBase编号: 617868
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1c(c2oc(cc2)C)cccc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H23N5O/c1-14-7-8-19(27-14)16-5-3-4-6-17(16)20-23-18-13-22-26(21(18)24-20)15-9-11-25(2)12-10-15/h3-8,13,15H,9-12H2,1-2H3,(H,23,24)
• InChIKey: CBHKRDGWPUQBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[2-(5-methylfuran-2-yl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{5-[2-(5-methylfuran-2-yl)phenyl]-4H-pyrazolo[3,4-d]imidazol-1-yl}piperidine
• 别名: 5-[2-(5-methyl-2-furyl)phenyl]-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.360126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5523127
• LogD (pH = 7.4): 1.0626135
• Log P: 2.16076
• 摩尔折射率: 127.3035 cm^3
• 极化性: 42.449135 Å^3
• 极化表面积: 62.88 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: 3.75
• LOG S: -4.03
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 3