3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)urea

• ChemBase编号: 373754
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C18H24N6O/c1-5-8-24-14(4)17(13(3)22-24)21-18(25)19-9-15-11-23-10-12(2)6-7-16(23)20-15/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,21,25)
• InChIKey: GTQDAMOWCOMYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.385896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1066973
• LogD (pH = 7.4): 1.8176166
• Log P: 1.8448787
• 摩尔折射率: 111.4216 cm^3
• 极化性: 36.441017 Å^3
• 极化表面积: 76.25 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5