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

• ChemBase编号: 774720
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-9-18(26-4)6-5-15(14)12-23-7-8-24-17(13-23)10-16(21-24)11-20-19(25)22(2)3/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,20,25)
• InChIKey: QFPVDOWDDILTTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24074954
• LogD (pH = 7.4): 1.1525123
• Log P: 1.3110956
• 摩尔折射率: 113.3947 cm^3
• 极化性: 38.801403 Å^3
• 极化表面积: 62.63 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: 0.61
• LOG S: -2.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5