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

• ChemBase编号: 351240
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H27N7O/c1-13(2)24-11-14(8-19-24)10-22-5-6-23-16(12-22)7-15(20-23)9-18-17(25)21(3)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,18,25)
• InChIKey: AMQQEPLVGFSHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• IUPAC传统名: 1-({5-[(1-isopropylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.23
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.2493758
• LogD (pH = 7.4): 0.039207567
• Log P: 0.15658851
• 摩尔折射率: 119.9611 cm^3
• 极化性: 36.784237 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
• Acid pKa: 14.606234
• 质子受体: 4