1-ethyl-3-(2-methylpropyl)-5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole

• ChemBase编号: 344388
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1)CC(C)C
• InChI: InChI=1S/C22H27N5O/c1-4-27-20(13-17(25-27)12-15(2)3)22(28)26-11-10-19-18(14-26)21(24-23-19)16-8-6-5-7-9-16/h5-9,13,15H,4,10-12,14H2,1-3H3,(H,23,24)
• InChIKey: WYIUWUYNJUXCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-(2-methylpropyl)-5-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyrazole
• 别名: 5-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.06669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3321507
• LogD (pH = 7.4): 3.33232
• Log P: 3.3323221
• 摩尔折射率: 123.189 cm^3
• 极化性: 43.011936 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5