1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 377545
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2ncc(c2)C)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H19F2N5O/c1-11-8-22-26(9-11)12(2)19(27)25-6-5-17-14(10-25)18(24-23-17)13-3-4-15(20)16(21)7-13/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,23,24)
• InChIKey: NFTORMYIAKSIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.03829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6798275
• LogD (pH = 7.4): 2.6800067
• Log P: 2.6800091
• 摩尔折射率: 108.9912 cm^3
• 极化性: 37.124706 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3