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

• ChemBase编号: 578521
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncnn1CC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H28N6/c1-5-27-19(22-14-23-27)13-26-11-10-18-17(12-26)20(25-24-18)15-6-8-16(9-7-15)21(2,3)4/h6-9,14H,5,10-13H2,1-4H3,(H,24,25)
• InChIKey: IUQJPNKEMJTLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-tert-butylphenyl)-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-tert-butylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-ethyl-1,2,4-triazole
• 别名: 3-(4-tert-butylphenyl)-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

• 摩尔折射率: 121.7814 cm^3
• 极化性: 42.59449 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
• Acid pKa: 14.417998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1661725
• LogD (pH = 7.4): 3.3388662
• Log P: 3.4239347

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.22