2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 562217
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2nn3c(c2)CN(C(=O)Cn2c(ncc2)CC)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N7O/c1-3-19-22-8-9-26(19)14-20(29)27-10-11-28-15(13-27)12-17(24-28)21-23-16-6-4-5-7-18(16)25(21)2/h4-9,12H,3,10-11,13-14H2,1-2H3
• InChIKey: ZAGCFHDKXILRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-(1-methyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8492088
• LogD (pH = 7.4): 1.6664215
• Log P: 1.8418094
• 摩尔折射率: 130.6386 cm^3
• 极化性: 43.18944 Å^3
• 极化表面积: 73.77 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: 0
• Log P: 1.89
• LOG S: -3.65
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4