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

• ChemBase编号: 741916
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)Nc1cccn2c1nc(n2)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(12-15-8-5-6-10-17(15)26-4)23(3)19(25)21-16-9-7-11-24-18(16)20-14(2)22-24/h5-11,13H,12H2,1-4H3,(H,21,25)
• InChIKey: PNRXKINTOCYTBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.116409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.538995
• LogD (pH = 7.4): 3.5390568
• Log P: 3.539139
• 摩尔折射率: 112.9588 cm^3
• 极化性: 37.815872 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5