1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 818244
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2n(C(Cn3nc(cc3C)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H23N7/c1-12-8-13(2)24(20-12)11-14(3)22-6-5-19-17(22)16-9-15-10-18-4-7-23(15)21-16/h5-6,8-9,14,18H,4,7,10-11H2,1-3H3
• InChIKey: CETLZBKTRKRCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): -1.1771677
• LogD (pH = 7.4): 0.6326618
• Log P: 1.200845
• 摩尔折射率: 125.8514 cm^3
• 极化性: 35.755455 Å^3
• 极化表面积: 65.49 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: -0.08
• LOG S: -1.81
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4