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

• ChemBase编号: 824119
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(C=C)ccc1)CC2
• Canonical SMILES: C=Cc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H25N5O/c1-4-15-6-5-7-16(10-15)13-23-8-9-24-18(14-23)11-17(21-24)12-20-19(25)22(2)3/h4-7,10-11H,1,8-9,12-14H2,2-3H3,(H,20,25)
• InChIKey: KMWXPTLMDZMINU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.851561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1235771
• LogD (pH = 7.4): 1.5281028
• Log P: 1.6920475
• 摩尔折射率: 111.5766 cm^3
• 极化性: 38.02938 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5