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

• ChemBase编号: 617623
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c([nH]c(n1)c1ccc(OCc3ncccc3)cc1)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C20H21N5O/c1-3-12-25-20-18(14(2)24-25)22-19(23-20)15-7-9-17(10-8-15)26-13-16-6-4-5-11-21-16/h4-11H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: GCRYQDMJUHIDLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1196344
• LogD (pH = 7.4): 3.1586435
• Log P: 3.164449
• 摩尔折射率: 121.4364 cm^3
• 极化性: 39.476486 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.96
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6