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

• ChemBase编号: 592850
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C=C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(=CC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H21N3O/c1-14(2)12-20(25)24-11-10-19-18(13-24)21(23-22-19)17-9-5-7-15-6-3-4-8-16(15)17/h3-9,12H,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: RGQJVIHEBYUXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3-(naphthalen-1-yl)-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-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]but-2-en-1-one
• 别名: 5-(3-methyl-2-butenoyl)-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.985536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5856779
• LogD (pH = 7.4): 3.5857499
• Log P: 3.5857508
• 摩尔折射率: 101.6744 cm^3
• 极化性: 40.670353 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2