6-chloro-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 686493
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N(Cc1c(n(nc1C)C(C)C)C)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C18H22ClN5O/c1-11(2)24-13(4)15(12(3)21-24)9-22(5)18(25)16-10-23-8-14(19)6-7-17(23)20-16/h6-8,10-11H,9H2,1-5H3
• InChIKey: RBRGMLPPBLIIAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2980506
• LogD (pH = 7.4): 2.3040082
• Log P: 2.3040845
• 摩尔折射率: 111.6656 cm^3
• 极化性: 37.07909 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4