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

• ChemBase编号: 649958
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c2nn3c(c2)CN(C(=O)CCc2nc[nH]c2)CC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H21N7O/c1-25-18-5-3-2-4-16(18)23-20(25)17-10-15-12-26(8-9-27(15)24-17)19(28)7-6-14-11-21-13-22-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,21,22)
• InChIKey: KHBXJSDFUFHYID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4667267
• LogD (pH = 7.4): 1.2187839
• Log P: 1.2727824
• 摩尔折射率: 126.0745 cm^3
• 极化性: 41.425224 Å^3
• 极化表面积: 84.63 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: 0.53
• LOG S: -2.39
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4