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

• ChemBase编号: 589149
• 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)c1ncc(C(=O)NCCC)cc1)c1cc(F)ccc1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN5O/c1-2-9-23-21(28)15-6-7-19(24-12-15)27-10-8-18-17(13-27)20(26-25-18)14-4-3-5-16(22)11-14/h3-7,11-12H,2,8-10,13H2,1H3,(H,23,28)(H,25,26)
• InChIKey: IMIGZVBQFOWHGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2667503
• LogD (pH = 7.4): 3.3462238
• Log P: 3.3473444
• 摩尔折射率: 108.469 cm^3
• 极化性: 40.64037 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.95
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5