N,1-dimethyl-3-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 741397
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)10-16-11-19(24(4)21-16)20(25)23(3)13-17-12-18(22-26-17)15-8-6-5-7-9-15/h5-9,11-12,14H,10,13H2,1-4H3
• InChIKey: TYXHPRXZQWDLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-3-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-5-(2-methylpropyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-N,1-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.224604
• LogD (pH = 7.4): 3.2246876
• Log P: 3.2246885
• 摩尔折射率: 112.775 cm^3
• 极化性: 39.23009 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.29
• LOG S: -2.87
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6