2-{5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 435232
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O3/c1-27-12-14-6-7-18(28-14)20(26)24-8-9-25-13(11-24)10-17(23-25)19-21-15-4-2-3-5-16(15)22-19/h2-7,10H,8-9,11-12H2,1H3,(H,21,22)
• InChIKey: ZBJUNJSFCGNICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(methoxymethyl)furan-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{5-[5-(methoxymethyl)furan-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[5-(methoxymethyl)-2-furoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7114347
• LogD (pH = 7.4): 1.7241964
• Log P: 1.7249509
• 摩尔折射率: 123.8299 cm^3
• 极化性: 40.192665 Å^3
• 极化表面积: 89.18 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.67
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4