N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanediamide

• ChemBase编号: 696326
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(ncc(c1)CN(C(=O)C(=O)Nc1noc(c1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C18H19N5O3/c1-12-6-4-5-7-15(12)23-11-14(9-19-23)10-22(3)18(25)17(24)20-16-8-13(2)26-21-16/h4-9,11H,10H2,1-3H3,(H,20,21,24)
• InChIKey: RYTUUPGBJJIRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanediamide
• IUPAC传统名: N-methyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}ethanediamide
• 别名: N-methyl-N'-(5-methylisoxazol-3-yl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 10.2588005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2931986
• LogD (pH = 7.4): 2.292666
• Log P: 2.2932372
• 摩尔折射率: 99.2522 cm^3
• 极化性: 36.308273 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.53
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5