{imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 752683
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n12c(cnc1cccc2)CN(Cc1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H17N5O/c1-21(11-13-10-18-17-4-2-3-9-22(13)17)12-14-5-6-16(23-14)15-7-8-19-20-15/h2-10H,11-12H2,1H3,(H,19,20)
• InChIKey: CNASAPFJYNVQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: {imidazo[1,2-a]pyridin-3-ylmethyl}(methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: (imidazo[1,2-a]pyridin-3-ylmethyl)methyl{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 13.20728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50452715
• LogD (pH = 7.4): 1.2479213
• Log P: 1.6629279
• 摩尔折射率: 89.6892 cm^3
• 极化性: 34.567356 Å^3
• 极化表面积: 62.36 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.4
• 极化表面积: 62.36 Å^2
• 可自由旋转的化学键: 5