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

• ChemBase编号: 428507
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14(25)16-6-4-15(5-7-16)12-23-8-9-24-18(13-23)10-17(21-24)11-20-19(26)22(2)3/h4-7,10H,8-9,11-13H2,1-3H3,(H,20,26)
• InChIKey: ZXUVDCKPERVDLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.719576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22205336
• LogD (pH = 7.4): 0.50780624
• Log P: 0.512993
• 摩尔折射率: 112.2931 cm^3
• 极化性: 38.254944 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: -0.31
• LOG S: -2.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5