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

• ChemBase编号: 839561
• 分子式: C18H18F2N6O
• 平均质量: 372.3719264
• 单一同位素质量: 372.15101567
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1n(cnn1)C)c1c(c(F)ccc1)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc(c1F)F)CCc1nncn1C
• InChI: InChI=1S/C18H18F2N6O/c1-25-10-21-23-15(25)5-6-16(27)26-8-7-14-12(9-26)18(24-22-14)11-3-2-4-13(19)17(11)20/h2-4,10H,5-9H2,1H3,(H,22,24)
• InChIKey: UYCCUBLMLARERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,3-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-(2,3-difluorophenyl)-5-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.084628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7844599
• LogD (pH = 7.4): 0.7846586
• Log P: 0.784662
• 摩尔折射率: 97.8698 cm^3
• 极化性: 36.29518 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.69
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4