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

• ChemBase编号: 776366
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc(c(o1)C)CN1Cc2c(n[nH]c2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1)c[nH]n2)c1ccccc1C
• InChI: InChI=1S/C18H20N4O/c1-12-5-3-4-6-15(12)18-20-17(13(2)23-18)11-22-8-7-16-14(10-22)9-19-21-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: PJPLCYFAUBFNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-methylphenyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(2-methylphenyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1,3-oxazole
• 别名: 5-{[5-methyl-2-(2-methylphenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7416738
• LogD (pH = 7.4): 2.7235823
• Log P: 2.774128
• 摩尔折射率: 101.1122 cm^3
• 极化性: 34.59323 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: 2.66
• LOG S: -2.71
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3