3-phenyl-1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 668599
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1CC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)C1CCCN(C1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H28N6/c1-2-5-18(6-3-1)19-7-4-10-26(17-19)13-14-27-11-9-24-22(27)21-15-20-16-23-8-12-28(20)25-21/h1-3,5-6,9,11,15,19,23H,4,7-8,10,12-14,16-17H2
• InChIKey: HQPBKZKUWTZHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 3-phenyl-1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]piperidine
• 别名: 2-{1-[2-(3-phenyl-1-piperidinyl)ethyl]-1H-imidazol-2-yl}-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): -3.0372882
• LogD (pH = 7.4): 0.19210722
• Log P: 2.5915449
• 摩尔折射率: 133.4267 cm^3
• 极化性: 43.610905 Å^3
• 极化表面积: 50.91 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: 1.29
• LOG S: -2.04
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5