4-[1-(3-methylbutyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 458711
• 分子式: C23H31N5O3S
• 平均质量: 457.58894
• 单一同位素质量: 457.21476088
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c(nccc1)SC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H31N5O3S/c1-16(2)6-10-28-19-7-9-27(22(29)17-5-4-8-24-21(17)32-3)15-18(19)20(25-28)23(30)26-11-13-31-14-12-26/h4-5,8,16H,6-7,9-15H2,1-3H3
• InChIKey: VDDGAGSXUCNNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylbutyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[1-(3-methylbutyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 1-(3-methylbutyl)-5-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(4-morpholinylcarbonyl)-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): 2.2357469
• LogD (pH = 7.4): 2.2360187
• Log P: 2.2360222
• 摩尔折射率: 138.6553 cm^3
• 极化性: 47.698456 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 2.14
• LOG S: -4.9
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4