N-{2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}benzamide

• ChemBase编号: 636763
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: c12c(n[nH]c1CCN(C2)CCNC(=O)c1ccccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccccc1)NCCN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H20F2N4O/c22-17-7-6-15(12-18(17)23)20-16-13-27(10-8-19(16)25-26-20)11-9-24-21(28)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,24,28)(H,25,26)
• InChIKey: ZSACSDDESDIDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}benzamide
• IUPAC传统名: N-{2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}benzamide
• 别名: N-{2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.272538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5600809
• LogD (pH = 7.4): 2.9753156
• Log P: 3.1445315
• 摩尔折射率: 104.8467 cm^3
• 极化性: 39.74231 Å^3
• 极化表面积: 61.02 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: 2.41
• LOG S: -4.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5