3-(2-methylpropyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 787567
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)10-17-11-18(25-22-17)19(24)20-12-15-6-3-4-7-16(15)13-23-9-5-8-21-23/h3-9,11,14H,10,12-13H2,1-2H3,(H,20,24)
• InChIKey: YMHRVOUGOJZGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.439667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7722843
• LogD (pH = 7.4): 2.772372
• Log P: 2.7724087
• 摩尔折射率: 107.8492 cm^3
• 极化性: 36.040066 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7