1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 463439
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H19N7O/c1-9(7-12-8-10(2)19-20-12)16-15(23)18-13-5-4-6-22-14(13)17-11(3)21-22/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H2,16,18,23)
• InChIKey: FQUOYBVHRPAZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.197836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6804178
• LogD (pH = 7.4): 1.6818024
• Log P: 1.6818876
• 摩尔折射率: 99.8657 cm^3
• 极化性: 32.057076 Å^3
• 极化表面积: 100.0 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: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.28
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 4