1-methyl-3-(2-methylpropyl)-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 776805
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)11-16-12-18(24(3)22-16)21(26)25-10-9-19-17(13-25)20(23-27-19)15-7-5-4-6-8-15/h4-8,12,14H,9-11,13H2,1-3H3
• InChIKey: MYWOTZFZKRKOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-5-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-5-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}pyrazole
• 别名: 5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0357914
• LogD (pH = 7.4): 3.0358746
• Log P: 3.0358756
• 摩尔折射率: 116.195 cm^3
• 极化性: 40.340523 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.06
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4