1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 493677
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(c3c(o2)cccc3)C)ccn1
• Canonical SMILES: Cc1c(Cn2ccnc2c2nn3c(c2)CNCC3)oc2c1cccc2
• InChI: InChI=1S/C19H19N5O/c1-13-15-4-2-3-5-17(15)25-18(13)12-23-8-7-21-19(23)16-10-14-11-20-6-9-24(14)22-16/h2-5,7-8,10,20H,6,9,11-12H2,1H3
• InChIKey: ASZNDFYLFNJTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(3-methyl-1-benzofuran-2-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(3-methyl-1-benzofuran-2-yl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16844276
• LogD (pH = 7.4): 1.9726878
• Log P: 2.5407765
• 摩尔折射率: 117.0714 cm^3
• 极化性: 37.975533 Å^3
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.54
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 3