1-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 697241
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1oncc1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1ccno1)C
• InChI: InChI=1S/C13H18N4O2/c1-9(2)6-10-7-12(17(3)16-10)13(18)14-8-11-4-5-15-19-11/h4-5,7,9H,6,8H2,1-3H3,(H,14,18)
• InChIKey: HJVBVFLFYVGUJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-(1,2-oxazol-5-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-(5-isoxazolylmethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.103934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9678494
• LogD (pH = 7.4): 0.9679356
• Log P: 0.96793675
• 摩尔折射率: 83.1141 cm^3
• 极化性: 26.489807 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.48
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5