3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase编号: 672877
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N6/c1-2-13(11-17-4-1)3-7-21-8-6-19-16(21)15-10-14-12-18-5-9-22(14)20-15/h1-2,4,6,8,10-11,18H,3,5,7,9,12H2
• InChIKey: MVYUNKAXPFBXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC传统名: 3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]pyridine
• 别名: 2-{1-[2-(3-pyridinyl)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): -1.6110933
• LogD (pH = 7.4): 0.44630903
• Log P: 1.0192194
• 摩尔折射率: 105.9097 cm^3
• 极化性: 32.686962 Å^3
• 极化表面积: 60.56 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: -0.91
• LOG S: 0.43
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4