1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 486885
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H19N5O2/c1-14-6-3-4-8-17(14)27-19-15(7-5-9-21-19)12-22-18(26)16-13-23-25-11-10-24(2)20(16)25/h3-11,13H,12H2,1-2H3,(H,22,26)
• InChIKey: MZYUGVQVULKYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2745595
• LogD (pH = 7.4): 3.2746232
• Log P: 3.2746248
• 摩尔折射率: 112.6776 cm^3
• 极化性: 38.22129 Å^3
• 极化表面积: 73.45 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: 2.13
• LOG S: -3.65
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5