4-{5-[2-(1H-imidazol-2-yl)benzoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine

• ChemBase编号: 382910
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1c1ncc[nH]1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H32N6O3/c1-18(2)7-12-32-22-8-11-31(17-21(22)23(29-32)26(34)30-13-15-35-16-14-30)25(33)20-6-4-3-5-19(20)24-27-9-10-28-24/h3-6,9-10,18H,7-8,11-17H2,1-2H3,(H,27,28)
• InChIKey: CZWOUSQKYCYUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(1H-imidazol-2-yl)benzoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{5-[2-(1H-imidazol-2-yl)benzoyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}morpholine
• 别名: 5-[2-(1H-imidazol-2-yl)benzoyl]-1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.354223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5717758
• LogD (pH = 7.4): 2.1183865
• Log P: 2.1373203
• 摩尔折射率: 155.7962 cm^3
• 极化性: 50.750042 Å^3
• 极化表面积: 96.35 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.84
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5