1-(furan-2-ylmethyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 422015
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c12c(C(c3n(ccn3)CCOC)CC(=O)N2)cnn1Cc1occc1
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1cnn2Cc1ccco1
• InChI: InChI=1S/C17H19N5O3/c1-24-8-6-21-5-4-18-16(21)13-9-15(23)20-17-14(13)10-19-22(17)11-12-3-2-7-25-12/h2-5,7,10,13H,6,8-9,11H2,1H3,(H,20,23)
• InChIKey: GUDDEYLNFUATIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-furylmethyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.191356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19164668
• LogD (pH = 7.4): 0.39633384
• Log P: 0.419121
• 摩尔折射率: 102.336 cm^3
• 极化性: 33.96234 Å^3
• 极化表面积: 87.11 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: -0.28
• LOG S: -2.76
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 6