6-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 582011
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-4-12(14-7-8-17-20(14)3)19-16(22)13-10-21-9-11(2)5-6-15(21)18-13/h5-10,12H,4H2,1-3H3,(H,19,22)
• InChIKey: YBNYSVNQACEERT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.750795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7354214
• LogD (pH = 7.4): 1.7444527
• Log P: 1.7445692
• 摩尔折射率: 96.917 cm^3
• 极化性: 31.581936 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 1.78
• LOG S: -2.89
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4