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

• ChemBase编号: 523996
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N(Cc1onc(c1)c1cccnc1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-24-13(3)17(12(2)21-24)20-18(25)23(4)11-15-9-16(22-26-15)14-7-6-8-19-10-14/h6-10H,5,11H2,1-4H3,(H,20,25)
• InChIKey: GEFLBEYWNAWYKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.297498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2480825
• LogD (pH = 7.4): 1.264518
• Log P: 1.2647852
• 摩尔折射率: 111.3237 cm^3
• 极化性: 37.759632 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: 0.74
• LOG S: -2.42
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5