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

• ChemBase编号: 757654
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c12c(n[nH]c2CCN(C(=O)C(Cn2nc(nc2C)C)C)C1)c1c(F)cccc1
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H23FN6O/c1-12(10-27-14(3)22-13(2)25-27)20(28)26-9-8-18-16(11-26)19(24-23-18)15-6-4-5-7-17(15)21/h4-7,12H,8-11H2,1-3H3,(H,23,24)
• InChIKey: QEIIFFZWQLKQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methylpropan-1-one
• 别名: 5-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.253358
• LogD (pH = 7.4): 2.2543187
• Log P: 2.2543314
• 摩尔折射率: 116.7528 cm^3
• 极化性: 40.163765 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: 2.21
• LOG S: -3.88
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4