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

• ChemBase编号: 578293
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1cc(nn1C)c1cccnc1)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)7-15-8-14(23-26-15)11-20-18(25)21-17-9-16(22-24(17)3)13-5-4-6-19-10-13/h4-6,8-10,12H,7,11H2,1-3H3,(H2,20,21,25)
• InChIKey: UWSDFMDSZQXQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0395508
• LogD (pH = 7.4): 2.0575666
• Log P: 2.057803
• 摩尔折射率: 109.6141 cm^3
• 极化性: 37.835262 Å^3
• 极化表面积: 97.87 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6