2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 485633
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2n(c3ccc(CN4CCCC4)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1CCN(C1)Cc1ccc(cc1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6/c1-2-10-24(9-1)15-16-3-5-17(6-4-16)25-11-8-22-20(25)19-13-18-14-21-7-12-26(18)23-19/h3-6,8,11,13,21H,1-2,7,9-10,12,14-15H2
• InChIKey: PEUCCAIKBRTNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazole
• 别名: 2-{1-[4-(1-pyrrolidinylmethyl)phenyl]-1H-imidazol-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: 1
• LogD (pH = 5.5): -3.48983
• LogD (pH = 7.4): -0.4597407
• Log P: 2.2289102
• 摩尔折射率: 134.8796 cm^3
• 极化性: 40.772717 Å^3
• 极化表面积: 50.91 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: 1.29
• LOG S: -1.83
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4