3-cyclopropyl-4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 583396
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(NC(=O)CC1c1c(n3nccc3)c(cc(c1)C)C)[nH]nc2C1CC1
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1cc(C)cc(c1n1cccn1)C)C1CC1
• InChI: InChI=1S/C20H21N5O/c1-11-8-12(2)19(25-7-3-6-21-25)15(9-11)14-10-16(26)22-20-17(14)18(23-24-20)13-4-5-13/h3,6-9,13-14H,4-5,10H2,1-2H3,(H2,22,23,24,26)
• InChIKey: BWGFFIZSZHTCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclopropyl-4-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclopropyl-4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.402678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3543272
• LogD (pH = 7.4): 3.3546972
• Log P: 3.3547447
• 摩尔折射率: 102.205 cm^3
• 极化性: 38.037083 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.72
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3