1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 432098
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1n2c(cc1CN1CCN(Cc3ccc(C(C)(C)C)cc3)CC1)CNCC2
• Canonical SMILES: CC(c1ccc(cc1)CN1CCN(CC1)Cc1nn2c(c1)CNCC2)(C)C
• InChI: InChI=1S/C22H33N5/c1-22(2,3)19-6-4-18(5-7-19)16-25-10-12-26(13-11-25)17-20-14-21-15-23-8-9-27(21)24-20/h4-7,14,23H,8-13,15-17H2,1-3H3
• InChIKey: DDEOCCLGGSFNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-[(4-tert-butylphenyl)methyl]-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-{[4-(4-tert-butylbenzyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5325904
• LogD (pH = 7.4): 1.8621747
• Log P: 2.8474486
• 摩尔折射率: 123.467 cm^3
• 极化性: 43.65528 Å^3
• 极化表面积: 36.33 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: 1.23
• LOG S: -1.92
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 5