N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 530425
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H19N5O/c1-2-8-19-11(6-7-16-19)14(20)17-13-10-15-12-5-3-4-9-18(12)13/h6-7,10H,2-5,8-9H2,1H3,(H,17,20)
• InChIKey: AFOHVGVWWMSBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-propylpyrazole-3-carboxamide
• 别名: 1-propyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.624337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6248353
• LogD (pH = 7.4): 1.253864
• Log P: 1.2814555
• 摩尔折射率: 88.6868 cm^3
• 极化性: 28.515144 Å^3
• 极化表面积: 64.74 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: 0.62
• LOG S: -1.72
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4