2-{4-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 417811
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1ccc(OCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C22H22N6O2/c29-20(27-10-1-2-11-27)15-30-18-7-5-17(6-8-18)21-25-19-13-24-28(22(19)26-21)14-16-4-3-9-23-12-16/h3-9,12-13H,1-2,10-11,14-15H2,(H,25,26)
• InChIKey: CIKJMVKPTAZNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-3-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[1-(pyridin-3-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}-1-(pyrrolidin-1-yl)ethanone
• 别名: 5-{4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl}-1-(3-pyridinylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.368841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4263937
• LogD (pH = 7.4): 1.5898386
• Log P: 1.5964669
• 摩尔折射率: 133.3357 cm^3
• 极化性: 43.709034 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.84
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6