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

• ChemBase编号: 504366
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2n(c3c(Cn4c(ncc4)C)cccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nccn1Cc1ccccc1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N7/c1-15-22-7-9-25(15)14-16-4-2-3-5-19(16)26-10-8-23-20(26)18-12-17-13-21-6-11-27(17)24-18/h2-5,7-10,12,21H,6,11,13-14H2,1H3
• InChIKey: ADFLPUXWLXRCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{2-[(2-methylimidazol-1-yl)methyl]phenyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-(1-{2-[(2-methyl-1H-imidazol-1-yl)methyl]phenyl}-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): -1.5056303
• LogD (pH = 7.4): 1.0371233
• Log P: 1.8344598
• 摩尔折射率: 135.7007 cm^3
• 极化性: 40.68212 Å^3
• 极化表面积: 65.49 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.45
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4