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

• ChemBase编号: 658811
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-3-17(19-11-12-22-25(19)2)24-21(27)16-9-10-20-23-18(14-26(20)13-16)15-7-5-4-6-8-15/h4-14,17H,3H2,1-2H3,(H,24,27)
• InChIKey: LSNWNEGISJDQCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.688287
• LogD (pH = 7.4): 2.875333
• Log P: 2.8783731
• 摩尔折射率: 117.012 cm^3
• 极化性: 40.765553 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.19
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5