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

• ChemBase编号: 767621
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H24N6/c1-20-7-2-3-13(20)4-8-21-9-6-18-16(21)15-11-14-12-17-5-10-22(14)19-15/h6,9,11,13,17H,2-5,7-8,10,12H2,1H3
• InChIKey: SBLXCDNAICTEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(1-methyl-2-pyrrolidinyl)ethyl]-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): -5.027597
• LogD (pH = 7.4): -2.28217
• Log P: 0.7679263
• 摩尔折射率: 108.7947 cm^3
• 极化性: 34.075996 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: -0.81
• LOG S: -1.0
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4