1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 626725
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)CSc1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)CSc1ccccc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H32N4O3S/c1-18(2)8-11-28-21-9-10-27(22(29)17-32-19-6-4-3-5-7-19)16-20(21)23(25-28)24(30)26-12-14-31-15-13-26/h3-7,18H,8-17H2,1-2H3
• InChIKey: FCQBUFIQOUKJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(phenylsulfanyl)ethanone
• 别名: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 18.795174
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.368303
• LogD (pH = 7.4): 2.3683035
• Log P: 2.3683035
• 摩尔折射率: 139.4747 cm^3
• 极化性: 48.770687 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -4.4
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6