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

• ChemBase编号: 374395
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(c(n(nc1C)C)C)CN1Cc2n(nc(c2)CNC(=O)N(C)C)CC1
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCN(C2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C17H27N7O/c1-12-16(13(2)22(5)19-12)11-23-6-7-24-15(10-23)8-14(20-24)9-18-17(25)21(3)4/h8H,6-7,9-11H2,1-5H3,(H,18,25)
• InChIKey: GWGGKTNSOUQANQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7513942
• LogD (pH = 7.4): -0.4184886
• Log P: -0.28586298
• 摩尔折射率: 120.5349 cm^3
• 极化性: 36.628994 Å^3
• 极化表面积: 71.22 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: -0.89
• LOG S: -2.27
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 4