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

• ChemBase编号: 863157
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H24N6O/c1-13-7-8-17-22-15(12-24(17)11-13)10-20-19(26)23-18-14(2)9-21-25(18)16-5-3-4-6-16/h7-9,11-12,16H,3-6,10H2,1-2H3,(H2,20,23,26)
• InChIKey: DUYWYQXEWHTVDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.845145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8544819
• LogD (pH = 7.4): 2.5648196
• Log P: 2.592031
• 摩尔折射率: 113.1155 cm^3
• 极化性: 37.636623 Å^3
• 极化表面积: 76.25 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: 3.05
• LOG S: -4.37
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 4