(5-methyl-3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol

• ChemBase编号: 576764
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-5-7-15(8-6-13)17-10-22-23-19(17)16-4-3-9-25(11-16)21(27)20-18(12-26)14(2)28-24-20/h5-8,10,16,26H,3-4,9,11-12H2,1-2H3,(H,22,23)
• InChIKey: WXQJOLLIQHHELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol
• IUPAC传统名: (5-methyl-3-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,2-oxazol-4-yl)methanol
• 别名: [5-methyl-3-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)isoxazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.568543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0734034
• LogD (pH = 7.4): 2.0734684
• Log P: 2.0734696
• 摩尔折射率: 108.4715 cm^3
• 极化性: 40.965225 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.52
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4