N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 720558
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N5O2/c22-16(19-15-10-17-14-4-1-2-9-21(14)15)13-6-5-12(23-13)11-20-8-3-7-18-20/h3,5-8,10H,1-2,4,9,11H2,(H,19,22)
• InChIKey: PFQURRJQILWXOK-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}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: 5-(1H-pyrazol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.690643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5348964
• LogD (pH = 7.4): 1.1595212
• Log P: 1.186845
• 摩尔折射率: 96.4177 cm^3
• 极化性: 31.316551 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 4