3-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 673237
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nc3c(c2)CCC3)OC)C1)c1noc(c1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCc2c(C1)c(n[nH]2)c1noc(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-11-8-17(24-28-11)18-14-10-25(7-6-16(14)22-23-18)20(26)13-9-12-4-3-5-15(12)21-19(13)27-2/h8-9H,3-7,10H2,1-2H3,(H,22,23)
• InChIKey: AUAOGAKRJIRIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)-5-methyl-1,2-oxazole
• 别名: 5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-(5-methyl-3-isoxazolyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.147864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1142957
• LogD (pH = 7.4): 2.1147492
• Log P: 2.1148317
• 摩尔折射率: 104.5884 cm^3
• 极化性: 39.35752 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.04
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 3