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

• ChemBase编号: 401230
• 分子式: C15H20ClN5OS
• 平均质量: 353.8702
• 单一同位素质量: 353.10770897
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H20ClN5OS/c1-19(2)15(22)17-8-11-7-12-9-20(5-6-21(12)18-11)10-13-3-4-14(16)23-13/h3-4,7H,5-6,8-10H2,1-2H3,(H,17,22)
• InChIKey: LPJKIZSFOGXUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(5-chlorothiophen-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(5-chlorothiophen-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(5-chloro-2-thienyl)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: 14.484424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.380863
• LogD (pH = 7.4): 1.6338664
• Log P: 1.6382675
• 摩尔折射率: 102.7449 cm^3
• 极化性: 35.15942 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.26
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4