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

• ChemBase编号: 502193
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CNC(=O)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O2/c1-10(2)18(26)21-8-16(25)24-6-5-15-12(9-24)17(23-22-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: IPQJRYJLPGCWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.333081
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6335421
• LogD (pH = 7.4): 1.6336219
• Log P: 1.6336275
• 摩尔折射率: 93.0587 cm^3
• 极化性: 35.719036 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4