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

• ChemBase编号: 494930
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nc(cc1C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C20H22FN5O/c1-13-10-14(2)26(24-13)9-7-19(27)25-8-6-18-17(12-25)20(23-22-18)15-4-3-5-16(21)11-15/h3-5,10-11H,6-9,12H2,1-2H3,(H,22,23)
• InChIKey: OZLCELCNKGKMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.74
• 极化表面积: 66.81 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.008058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.019956
• LogD (pH = 7.4): 2.0230265
• Log P: 2.0230658
• 摩尔折射率: 113.6803 cm^3
• 极化性: 39.18778 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4