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

• ChemBase编号: 507800
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1c(OC2CCCC2)cccc1
• Canonical SMILES: C1CCC(C1)Oc1ccccc1c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C21H21N5O/c1-2-6-16(5-1)27-19-8-4-3-7-17(19)20-24-18-13-23-26(21(18)25-20)14-15-9-11-22-12-10-15/h3-4,7-13,16H,1-2,5-6,14H2,(H,24,25)
• InChIKey: UHZVXLFSWYEHHE-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}methyl)pyridine
• IUPAC传统名: 4-({5-[2-(cyclopentyloxy)phenyl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• 别名: 5-[2-(cyclopentyloxy)phenyl]-1-(4-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.988962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2571301
• LogD (pH = 7.4): 3.4146323
• Log P: 3.4269783
• 摩尔折射率: 124.5077 cm^3
• 极化性: 40.67731 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.71
• LOG S: -3.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5