2-methyl-N-(1-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 490948
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: n12c(nc(c1)CNC(=O)Cn1ncc(c1)NC(=O)c1c(occ1)C)ccc(c2)C
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccoc1C)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C20H20N6O3/c1-13-3-4-18-23-15(10-25(18)9-13)7-21-19(27)12-26-11-16(8-22-26)24-20(28)17-5-6-29-14(17)2/h3-6,8-11H,7,12H2,1-2H3,(H,21,27)(H,24,28)
• InChIKey: RMQOCAHKIRQMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-(1-{[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: 2-methyl-N-[1-(2-{[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.481425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.095023766
• LogD (pH = 7.4): 0.8059127
• Log P: 0.8331843
• 摩尔折射率: 119.9715 cm^3
• 极化性: 39.482964 Å^3
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.71
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 6