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

• ChemBase编号: 766118
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c12c(n[nH]c1CCN(C2)CCC(=O)Nc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H19F2N5O/c21-16-4-3-13(10-17(16)22)20-15-12-27(8-5-18(15)25-26-20)9-6-19(28)24-14-2-1-7-23-11-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,24,28)(H,25,26)
• InChIKey: CKHRGCSZYWLGTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6641655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35646078
• LogD (pH = 7.4): 1.4403375
• Log P: 2.2001197
• 摩尔折射率: 103.687 cm^3
• 极化性: 39.067417 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5