1-(4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 604360
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(n2ncnc2)cc1)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)n1cncn1)CC
• InChI: InChI=1S/C20H26N6/c1-3-16(4-2)20-18-12-25(10-9-19(18)23-24-20)11-15-5-7-17(8-6-15)26-14-21-13-22-26/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,23,24)
• InChIKey: CYJQTLYCOTTWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-{[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-1,2,4-triazole
• 别名: 3-(1-ethylpropyl)-5-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.699529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2180897
• LogD (pH = 7.4): 2.9044816
• Log P: 3.3378162
• 摩尔折射率: 106.7289 cm^3
• 极化性: 40.136593 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.92
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6