3-[3-(3,5-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-phenylpyrrolidine

• ChemBase编号: 832569
• 分子式: C22H22F2N4
• 平均质量: 380.4336864
• 单一同位素质量: 380.18125316
• SMILES: c12c(n[nH]c1CCN(C2)C1CN(CC1)c1ccccc1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1n[nH]c2c1CN(CC2)C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H22F2N4/c23-16-10-15(11-17(24)12-16)22-20-14-28(9-7-21(20)25-26-22)19-6-8-27(13-19)18-4-2-1-3-5-18/h1-5,10-12,19H,6-9,13-14H2,(H,25,26)
• InChIKey: LJFMGFMANYSNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2752495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0338295
• LogD (pH = 7.4): 3.711009
• Log P: 4.126461
• 摩尔折射率: 107.8668 cm^3
• 极化性: 40.996246 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.47
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3