3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 602316
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(NC(=O)N(Cc2cc(no2)c2cnccc2)C)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-15-12(2)17(24(4)21-15)20-18(25)23(3)11-14-9-16(22-26-14)13-7-6-8-19-10-13/h6-10H,5,11H2,1-4H3,(H,20,25)
• InChIKey: CJAJUOXTRSVRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-methyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N'-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.811182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9952513
• LogD (pH = 7.4): 2.0114527
• Log P: 2.0116642
• 摩尔折射率: 110.3468 cm^3
• 极化性: 37.761574 Å^3
• 极化表面积: 89.08 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: 0.97
• LOG S: -2.61
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5