5-{3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole

• ChemBase编号: 623402
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1n[nH]c2c1CN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H22N4O4/c1-12-19(28-11-21-12)20(25)24-7-6-15-14(10-24)16(23-22-15)8-13-4-5-17(26-2)18(9-13)27-3/h4-5,9,11H,6-8,10H2,1-3H3,(H,22,23)
• InChIKey: BNAJVEVHZPSOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole
• IUPAC传统名: 5-{3-[(3,4-dimethoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-1,3-oxazole
• 别名: 3-(3,4-dimethoxybenzyl)-5-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.25378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6744191
• LogD (pH = 7.4): 0.67470986
• Log P: 0.6747137
• 摩尔折射率: 103.9455 cm^3
• 极化性: 38.55812 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.85
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 5