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

• ChemBase编号: 460251
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-11-27-19-7-5-16(6-8-19)14-24-9-10-25-18(15-24)12-17(22-25)13-21-20(26)23(2)3/h5-8,12H,4,9-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: CPBVJZUUDFOJDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09911927
• LogD (pH = 7.4): 1.5099596
• Log P: 1.6770046
• 摩尔折射率: 117.6261 cm^3
• 极化性: 40.71723 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7