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

• ChemBase编号: 433392
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H19N7/c1-6-22-25(9-1)16-4-2-15(3-5-16)14-24-10-8-21-19(24)18-12-17-13-20-7-11-26(17)23-18/h1-6,8-10,12,20H,7,11,13-14H2
• InChIKey: HYQLWUPIKOJDMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[4-(pyrazol-1-yl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[4-(1H-pyrazol-1-yl)benzyl]-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): -0.34107894
• LogD (pH = 7.4): 1.465903
• Log P: 2.034049
• 摩尔折射率: 121.6733 cm^3
• 极化性: 38.90519 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: 0.07
• LOG S: -2.08
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4