2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole

• ChemBase编号: 756664
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c(o1)C)CN1Cc2c(n[nH]c2)CC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H24N4O3/c1-12-18(25-3)6-5-15(19(12)26-4)20-22-17(13(2)27-20)11-24-8-7-16-14(10-24)9-21-23-16/h5-6,9H,7-8,10-11H2,1-4H3,(H,21,23)
• InChIKey: MTRCTMJNPMQIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• 别名: 5-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.78399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4883904
• LogD (pH = 7.4): 2.415319
• Log P: 2.4587853
• 摩尔折射率: 114.0386 cm^3
• 极化性: 39.634666 Å^3
• 极化表面积: 76.41 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: 2.44
• LOG S: -2.96
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 5