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

• ChemBase编号: 502907
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(c2n(C3CCN(c4cc(ccc4)C)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6/c1-16-3-2-4-18(13-16)25-9-5-17(6-10-25)26-11-8-23-21(26)20-14-19-15-22-7-12-27(19)24-20/h2-4,8,11,13-14,17,22H,5-7,9-10,12,15H2,1H3
• InChIKey: KIEYLPILWYPDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine
• IUPAC传统名: 1-(3-methylphenyl)-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine
• 别名: 2-{1-[1-(3-methylphenyl)-4-piperidinyl]-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): 0.060753725
• LogD (pH = 7.4): 2.0833797
• Log P: 2.655105
• 摩尔折射率: 129.6898 cm^3
• 极化性: 41.373432 Å^3
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.59
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 3