4-[1-(3-methylbutyl)-5-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 591572
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)c1cc(Cn2nccc2)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cccc(c1)Cn1cccn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C27H34N6O3/c1-20(2)7-12-33-24-8-11-31(19-23(24)25(29-33)27(35)30-13-15-36-16-14-30)26(34)22-6-3-5-21(17-22)18-32-10-4-9-28-32/h3-6,9-10,17,20H,7-8,11-16,18-19H2,1-2H3
• InChIKey: OZTWBKNXZBFCNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3832293
• LogD (pH = 7.4): 2.3833516
• Log P: 2.3833532
• 摩尔折射率: 161.2558 cm^3
• 极化性: 51.83754 Å^3
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -5.28
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 6