1-methyl-4-[5-(naphthalen-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]piperidine

• ChemBase编号: 701149
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N5/c1-24-10-8-17(9-11-24)25-20-18(13-21-25)22-19(23-20)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12-13,17H,8-11H2,1H3,(H,22,23)
• InChIKey: LQKOUUUEAOKUTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.466833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47728375
• LogD (pH = 7.4): 1.1469117
• Log P: 2.2958016
• 摩尔折射率: 121.0769 cm^3
• 极化性: 40.425358 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.92
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2