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

• ChemBase编号: 563995
• 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)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: OCc1c(C)onc1C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-4-3-5-16(10-13)17-11-22-23-19(17)15-6-8-25(9-7-15)21(27)20-18(12-26)14(2)28-24-20/h3-5,10-11,15,26H,6-9,12H2,1-2H3,(H,22,23)
• InChIKey: JEXKCJQWJMGHQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.549566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0318465
• LogD (pH = 7.4): 2.0319116
• Log P: 2.0319128
• 摩尔折射率: 108.5703 cm^3
• 极化性: 40.96631 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: 0.63
• LOG S: -2.5
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4