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

• ChemBase编号: 327589
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)Nc1ncccc1)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C)Nc1ccccn1
• InChI: InChI=1S/C20H19F2N5O/c1-12(20(28)24-18-4-2-3-8-23-18)27-9-7-17-14(11-27)19(26-25-17)13-5-6-15(21)16(22)10-13/h2-6,8,10,12H,7,9,11H2,1H3,(H,25,26)(H,23,24,28)
• InChIKey: VCYRXFNDOQKICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7815075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1915858
• LogD (pH = 7.4): 3.0865893
• Log P: 3.126329
• 摩尔折射率: 103.795 cm^3
• 极化性: 39.0699 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4