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

• ChemBase编号: 715637
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCn2c(C1)cc(n2)Cc1ccccc1)C)C
• InChI: InChI=1S/C22H29N5/c1-16(2)27-18(4)22(17(3)23-27)15-25-10-11-26-21(14-25)13-20(24-26)12-19-8-6-5-7-9-19/h5-9,13,16H,10-12,14-15H2,1-4H3
• InChIKey: PAQWUKVGRYRWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-({2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1-isopropyl-3,5-dimethylpyrazole
• 别名: 2-benzyl-5-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9431618
• LogD (pH = 7.4): 3.204864
• Log P: 3.3133364
• 摩尔折射率: 133.1506 cm^3
• 极化性: 41.94924 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.94
• LOG S: -3.35
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5