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

• ChemBase编号: 791872
• 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)c2ccncc2)C)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-9-24-17(10-13(2)21-24)20-18(25)23(3)12-15-11-16(22-26-15)14-5-7-19-8-6-14/h5-8,10-11H,4,9,12H2,1-3H3,(H,20,25)
• InChIKey: QYDICHBUWRLARQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6717045
• LogD (pH = 7.4): 1.676969
• Log P: 1.6770372
• 摩尔折射率: 109.9513 cm^3
• 极化性: 37.835827 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6