1-(2-methoxy-5-methylphenyl)-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 335328
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n12c(c(cn1)CNC(=O)Nc1c(ccc(c1)C)OC)cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1cnn2c1cccc2)C
• InChI: InChI=1S/C17H18N4O2/c1-12-6-7-16(23-2)14(9-12)20-17(22)18-10-13-11-19-21-8-4-3-5-15(13)21/h3-9,11H,10H2,1-2H3,(H2,18,20,22)
• InChIKey: GKCMTKOXYGWCHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-methylphenyl)-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-(2-methoxy-5-methylphenyl)-3-{pyrazolo[1,5-a]pyridin-3-ylmethyl}urea
• 别名: N-(2-methoxy-5-methylphenyl)-N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.980395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.71119
• LogD (pH = 7.4): 2.7112355
• Log P: 2.7112472
• 摩尔折射率: 100.5313 cm^3
• 极化性: 33.835365 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.77
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4