3-{3-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propyl}pyridine

• ChemBase编号: 775896
• 分子式: C20H20F2N4
• 平均质量: 354.3964064
• 单一同位素质量: 354.1656031
• SMILES: c12c(n[nH]c1CCN(C2)CCCc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1n[nH]c2c1CN(CCCc1cccnc1)CC2
• InChI: InChI=1S/C20H20F2N4/c21-17-6-5-15(11-18(17)22)20-16-13-26(10-7-19(16)24-25-20)9-2-4-14-3-1-8-23-12-14/h1,3,5-6,8,11-12H,2,4,7,9-10,13H2,(H,24,25)
• InChIKey: HCLTYCGTPKBNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5292044
• LogD (pH = 7.4): 2.5576873
• Log P: 3.508525
• 摩尔折射率: 98.5943 cm^3
• 极化性: 37.76357 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.96
• LOG S: -2.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5