N-methyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 667623
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cn2c(nc(c2)c2ccccc2)cc1)C
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H23N5O/c1-15-19(16(2)26(4)24-15)13-25(3)22(28)18-10-11-21-23-20(14-27(21)12-18)17-8-6-5-7-9-17/h5-12,14H,13H2,1-4H3
• InChIKey: BXHRNUOVJLSYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-2-phenyl-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-2-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3839362
• LogD (pH = 7.4): 2.5708594
• Log P: 2.573882
• 摩尔折射率: 122.8296 cm^3
• 极化性: 42.44752 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: 2.08
• LOG S: -3.7
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4