N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 622508
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cn2c(ncc2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C17H21N5O/c1-4-8-22-13(3)15(12(2)20-22)10-19-17(23)14-5-6-16-18-7-9-21(16)11-14/h5-7,9,11H,4,8,10H2,1-3H3,(H,19,23)
• InChIKey: CSURBJPJRFKQAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5628723
• LogD (pH = 7.4): 1.1715862
• Log P: 1.1964608
• 摩尔折射率: 102.4413 cm^3
• 极化性: 33.334133 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: 2.06
• LOG S: -3.23
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5