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

• ChemBase编号: 563175
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCn1ccnc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C16H25N7O/c1-4-22-6-5-17-15(22)12-21-7-8-23-14(11-21)9-13(19-23)10-18-16(24)20(2)3/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,18,24)
• InChIKey: PKOVVURICFTCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(1-ethylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.535943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4754732
• LogD (pH = 7.4): -0.5545921
• Log P: -0.5094741
• 摩尔折射率: 103.8174 cm^3
• 极化性: 34.95538 Å^3
• 极化表面积: 71.22 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: -0.64
• LOG S: -2.38
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5