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

• ChemBase编号: 469948
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cn(nc2)CCC)ccn1
• Canonical SMILES: CCCn1ncc(c1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N7/c1-2-5-22-12-13(9-19-22)11-21-6-4-18-16(21)15-8-14-10-17-3-7-23(14)20-15/h4,6,8-9,12,17H,2-3,5,7,10-11H2,1H3
• InChIKey: QQYYKOGUGBQRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-propyl-1H-pyrazol-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[(1-propylpyrazol-4-yl)methyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[(1-propyl-1H-pyrazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1195943
• LogD (pH = 7.4): 0.6872773
• Log P: 1.255421
• 摩尔折射率: 121.4876 cm^3
• 极化性: 34.07171 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -1.07
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5