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

• ChemBase编号: 772184
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C19H20N4O2/c1-3-13-4-6-14(7-5-13)17-15-10-23(9-8-16(15)21-22-17)19(24)18-12(2)20-11-25-18/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)
• InChIKey: AQNFFONPJTZEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[3-(4-ethylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-methyl-1,3-oxazole
• 别名: 3-(4-ethylphenyl)-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: 14.096994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0153112
• LogD (pH = 7.4): 2.0154107
• Log P: 2.0154119
• 摩尔折射率: 96.1121 cm^3
• 极化性: 36.6547 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.71
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3