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

• ChemBase编号: 496569
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCCn1ncnc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)CCCn1cncn1
• InChI: InChI=1S/C22H22N6O/c29-21(9-4-11-28-15-23-14-24-28)27-12-10-20-19(13-27)22(26-25-20)18-8-3-6-16-5-1-2-7-17(16)18/h1-3,5-8,14-15H,4,9-13H2,(H,25,26)
• InChIKey: IMTSHDUXKNDZIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-(1-naphthyl)-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.985649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1407332
• LogD (pH = 7.4): 2.1410465
• Log P: 2.1410508
• 摩尔折射率: 124.102 cm^3
• 极化性: 44.502743 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.98
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5