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

• ChemBase编号: 584717
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC1CCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)CCC1CCCC1
• InChI: InChI=1S/C20H23F2N3O/c21-16-7-6-14(11-17(16)22)20-15-12-25(10-9-18(15)23-24-20)19(26)8-5-13-3-1-2-4-13/h6-7,11,13H,1-5,8-10,12H2,(H,23,24)
• InChIKey: KIIUUBYUYGQZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0383005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7974067
• LogD (pH = 7.4): 3.797491
• Log P: 3.7974923
• 摩尔折射率: 96.8311 cm^3
• 极化性: 37.403397 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4