N-{3-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]phenyl}-2-methylpropanamide

• ChemBase编号: 730037
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nc(c(c1C)CC(=O)C)C)c1cc(NC(=O)C(C)C)ccc1
• Canonical SMILES: CC(=O)Cc1c(C)nn(c1C)c1cccc(c1)NC(=O)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-11(2)18(23)19-15-7-6-8-16(10-15)21-14(5)17(9-12(3)22)13(4)20-21/h6-8,10-11H,9H2,1-5H3,(H,19,23)
• InChIKey: VZOMACNJNJFMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{3-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]phenyl}-2-methylpropanamide
• 别名: N-{3-[3,5-dimethyl-4-(2-oxopropyl)-1H-pyrazol-1-yl]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.704762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8376853
• LogD (pH = 7.4): 2.8385904
• Log P: 2.838602
• 摩尔折射率: 93.084 cm^3
• 极化性: 35.085323 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.33
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5