3-methyl-1-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}but-2-en-1-one

• ChemBase编号: 680776
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C=C(C)C)CSc1ccccc1
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)c(n[nH]2)CSc1ccccc1)C
• InChI: InChI=1S/C18H21N3OS/c1-13(2)10-18(22)21-9-8-16-15(11-21)17(20-19-16)12-23-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: DVJRSMIIEBAVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}but-2-en-1-one
• IUPAC传统名: 3-methyl-1-{3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}but-2-en-1-one
• 别名: 5-(3-methylbut-2-enoyl)-3-[(phenylthio)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.475861
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.685995
• LogD (pH = 7.4): 2.6860228
• Log P: 2.6860266
• 摩尔折射率: 97.4569 cm^3
• 极化性: 36.58114 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4