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

• ChemBase编号: 415388
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(c(onc1CC)C)CN1Cc2c([nH]nc2)CC1
• Canonical SMILES: CCc1noc(c1CN1CCc2c(C1)cn[nH]2)C
• InChI: InChI=1S/C13H18N4O/c1-3-12-11(9(2)18-16-12)8-17-5-4-13-10(7-17)6-14-15-13/h6H,3-5,7-8H2,1-2H3,(H,14,15)
• InChIKey: SGUVZSQPNQBBGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47013196
• LogD (pH = 7.4): 0.9154614
• Log P: 1.0705006
• 摩尔折射率: 72.0083 cm^3
• 极化性: 26.166346 Å^3
• 极化表面积: 57.95 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: 0.84
• LOG S: -1.89
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 2