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

• ChemBase编号: 745318
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: COc1nn(c(c1NC(=O)N(Cc1onc(n1)c1ccncc1)C)C)C
• InChI: InChI=1S/C16H19N7O3/c1-10-13(15(25-4)20-23(10)3)19-16(24)22(2)9-12-18-14(21-26-12)11-5-7-17-8-6-11/h5-8H,9H2,1-4H3,(H,19,24)
• InChIKey: WCVQCIDJBTTYBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.32683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2672099
• LogD (pH = 7.4): 1.26727
• Log P: 1.2677729
• 摩尔折射率: 118.0308 cm^3
• 极化性: 35.21076 Å^3
• 极化表面积: 111.2 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: 7
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 111.2 Å^2
• 可自由旋转的化学键: 5