3-[(1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 427929
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(c(=O)[nH][nH]2)c(cc(n1)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1)C
• Canonical SMILES: O=C(c1cc(C)c2c(n1)[nH][nH]c2=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H21N5O3/c1-11-7-15(22-18-16(11)19(27)24-23-18)20(28)25-6-5-13(10-25)8-12-3-2-4-14(9-12)17(21)26/h2-4,7,9,13H,5-6,8,10H2,1H3,(H2,21,26)(H2,22,23,24,27)
• InChIKey: CTYSKYMDTZILOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridine-6-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridine-6-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-({1-[(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.075654
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3765402
• LogD (pH = 7.4): 2.3686373
• Log P: 2.3766758
• 摩尔折射率: 106.2436 cm^3
• 极化性: 38.23621 Å^3
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.28
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 4