4-{5-[2-(cyclopentyloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine

• ChemBase编号: 673143
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12nc([nH]c1cnn2C1CCN(CC1)C)c1c(OC2CCCC2)cccc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1nc([nH]2)c1ccccc1OC1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-25-12-10-15(11-13-25)26-21-18(14-22-26)23-20(24-21)17-8-4-5-9-19(17)27-16-6-2-3-7-16/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3,(H,23,24)
• InChIKey: GFZJEEUQXIDRTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.287045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25722876
• LogD (pH = 7.4): 1.3505548
• Log P: 2.4015012
• 摩尔折射率: 127.5031 cm^3
• 极化性: 41.991455 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.84
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4