3-(3-hydroxy-1,2-oxazol-5-yl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 435550
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)CCc1onc(c1)O
• InChI: InChI=1S/C18H20N4O3/c1-12-4-3-5-14(8-12)11-22-18(13(2)10-19-22)20-16(23)7-6-15-9-17(24)21-25-15/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: MBXZMYAKEFBOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}propanamide
• 别名: 3-(3-hydroxyisoxazol-5-yl)-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 5.9695477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0525143
• LogD (pH = 7.4): 1.8420666
• Log P: 3.177863
• 摩尔折射率: 106.8635 cm^3
• 极化性: 34.95472 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.11
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6