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

• ChemBase编号: 515681
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-12(23)16-6-13(11-25-16)9-21-4-5-22-15(10-21)7-14(19-22)8-18-17(24)20(2)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,18,24)
• InChIKey: QSTPURULMZAJTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(5-acetylthiophen-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(5-acetyl-3-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: 14.360429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33071586
• LogD (pH = 7.4): 0.42453694
• Log P: 0.42587435
• 摩尔折射率: 109.183 cm^3
• 极化性: 36.96422 Å^3
• 极化表面积: 70.47 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: -0.73
• LOG S: -2.52
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5