ethyl 1-[(3-methoxyphenyl)methyl]-5-(5-methyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 702612
• 分子式: C22H24N4O5
• 平均质量: 424.44976
• 单一同位素质量: 424.17466989
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)C)C2)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H24N4O5/c1-4-30-22(28)20-17-13-25(21(27)18-10-14(2)31-24-18)9-8-19(17)26(23-20)12-15-6-5-7-16(11-15)29-3/h5-7,10-11H,4,8-9,12-13H2,1-3H3
• InChIKey: UOHLDBROCYIIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(5-methyl-1,2-oxazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3-methoxyphenyl)methyl]-5-(5-methyl-1,2-oxazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methoxybenzyl)-5-[(5-methyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2176535
• LogD (pH = 7.4): 2.2176538
• Log P: 2.2176538
• 摩尔折射率: 125.4407 cm^3
• 极化性: 42.343983 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.92
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4