N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 484239
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H22N4O2/c1-4-6-16-11-17(22-25-16)19(24)20-18-10-14(3)21-23(18)12-15-8-5-7-13(2)9-15/h5,7-11H,4,6,12H2,1-3H3,(H,20,24)
• InChIKey: CCEXXDOYRWTLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.987122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8680682
• LogD (pH = 7.4): 3.8684812
• Log P: 3.8685944
• 摩尔折射率: 109.3382 cm^3
• 极化性: 36.07456 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.61
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6