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

• ChemBase编号: 706406
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncnn1CC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c(n[nH]2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN6/c1-2-25-18(20-12-21-25)11-24-8-7-16-15(10-24)17(23-22-16)9-13-3-5-14(19)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,22,23)
• InChIKey: LVNNMAJAMBADKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.578611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1678337
• LogD (pH = 7.4): 2.332428
• Log P: 2.4155574
• 摩尔折射率: 112.4695 cm^3
• 极化性: 37.561405 Å^3
• 极化表面积: 62.63 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: 2.58
• LOG S: -3.0
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5