2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 794303
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(C(=O)NC(C)C)ccn1)c1c(F)cccc1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)C
• InChI: InChI=1S/C21H22FN5O/c1-13(2)24-21(28)14-7-9-23-19(11-14)27-10-8-18-16(12-27)20(26-25-18)15-5-3-4-6-17(15)22/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: CKDJHDOIQANFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.903668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1868982
• LogD (pH = 7.4): 3.2406635
• Log P: 3.241397
• 摩尔折射率: 108.3638 cm^3
• 极化性: 40.646557 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4