5-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 462343
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H17F2N5O/c1-10-7-16(24(2)23-10)18(26)25-6-5-15-12(9-25)17(22-21-15)11-3-4-13(19)14(20)8-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,22)
• InChIKey: PQKNWERYPIAMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-dimethylpyrazole
• 别名: 3-(3,4-difluorophenyl)-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0381775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8285897
• LogD (pH = 7.4): 1.8287917
• Log P: 1.8287945
• 摩尔折射率: 105.0967 cm^3
• 极化性: 35.01349 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2