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

• ChemBase编号: 714399
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nco2)C)C1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C15H20N4O2/c1-9(2)6-13-11-7-19(5-4-12(11)17-18-13)15(20)14-10(3)16-8-21-14/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: BFMAYOOAFLVQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole
• IUPAC传统名: 4-methyl-5-[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-oxazole
• 别名: 3-isobutyl-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: 14.437353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5872817
• LogD (pH = 7.4): 0.58783287
• Log P: 0.58783996
• 摩尔折射率: 80.0737 cm^3
• 极化性: 29.436474 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: 1.02
• LOG S: -2.17
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3