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

• ChemBase编号: 544814
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(n3nccc3)ccc1)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H25N7O/c1-24(2)20(28)21-13-17-12-19-15-25(9-10-27(19)23-17)14-16-5-3-6-18(11-16)26-8-4-7-22-26/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,21,28)
• InChIKey: CDSIUYNBWBKEPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 14.983844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47135568
• LogD (pH = 7.4): 0.89471483
• Log P: 1.0411639
• 摩尔折射率: 120.252 cm^3
• 极化性: 41.590797 Å^3

Provided by Chembridge

• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.4