1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole

• ChemBase编号: 675320
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12n(cc(n1)Cn1c(c3oc(c4n[nH]cc4)cc3)ncc1)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)Cn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H16N6O/c1-13-3-2-9-24-11-14(22-18(13)24)12-25-10-8-20-19(25)17-5-4-16(26-17)15-6-7-21-23-15/h2-11H,12H2,1H3,(H,21,23)
• InChIKey: DRLCCJAONQETFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole
• IUPAC传统名: 1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazole
• 别名: 8-methyl-2-({2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}methyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 13.1065445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7076001
• LogD (pH = 7.4): 2.4974685
• Log P: 2.5263996
• 摩尔折射率: 108.7411 cm^3
• 极化性: 38.140297 Å^3
• 极化表面积: 76.94 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: 1.82
• LOG S: -3.27
• 极化表面积: 76.94 Å^2
• 可自由旋转的化学键: 4