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

• ChemBase编号: 483825
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c3c(o1)ccc(c3)C)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-14-5-6-19-18(9-14)15(2)20(28-19)13-25-7-8-26-17(12-25)10-16(23-26)11-22-21(27)24(3)4/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,22,27)
• InChIKey: AYRLFSFOFLDYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(3,5-dimethyl-1-benzofuran-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: 14.640637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87313694
• LogD (pH = 7.4): 1.9885502
• Log P: 2.0613127
• 摩尔折射率: 120.6913 cm^3
• 极化性: 42.417202 Å^3
• 极化表面积: 66.54 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: 1.61
• LOG S: -3.36
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4