(3E)-1-[3-(3,4-dichlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-3-en-1-one

• ChemBase编号: 690352
• 分子式: C17H17Cl2N3O
• 平均质量: 350.24238
• 单一同位素质量: 349.07486754
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C/C=C/C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: C/C=C/CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2N3O/c1-2-3-4-16(23)22-8-7-15-12(10-22)17(21-20-15)11-5-6-13(18)14(19)9-11/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,20,21)/b3-2+
• InChIKey: LFVXSSMVPLLAAG-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-[3-(3,4-dichlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-3-en-1-one
• IUPAC传统名: (3E)-1-[3-(3,4-dichlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pent-3-en-1-one
• 别名: 3-(3,4-dichlorophenyl)-5-[(3E)-pent-3-enoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6457396
• LogD (pH = 7.4): 3.6458244
• Log P: 3.6458256
• 摩尔折射率: 95.1761 cm^3
• 极化性: 36.812267 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.55
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3