5-tert-butyl-3-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 486847
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H27N5/c1-14-5-7-15(8-6-14)20-17-13-26(10-9-18(17)23-25-20)12-16-11-19(24-22-16)21(2,3)4/h5-8,11H,9-10,12-13H2,1-4H3,(H,22,24)(H,23,25)
• InChIKey: FBAVQOXNJYPXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[3-(4-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-{[3-(4-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2H-pyrazole
• 别名: 5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.7982235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5527909
• LogD (pH = 7.4): 3.9233735
• Log P: 4.071698
• 摩尔折射率: 107.7122 cm^3
• 极化性: 41.65923 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -4.32
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4