1-(2-phenylphenyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}urea

• ChemBase编号: 701392
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n12nc(cc1CNCC2)CNC(=O)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N5O/c26-20(22-13-16-12-17-14-21-10-11-25(17)24-16)23-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-9,12,21H,10-11,13-14H2,(H2,22,23,26)
• InChIKey: JUDGEYIXVBBEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.893167
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.19405983
• LogD (pH = 7.4): 1.8623685
• Log P: 2.288942
• 摩尔折射率: 113.7809 cm^3
• 极化性: 39.947483 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.21
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4