5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine

• ChemBase编号: 859291
• 分子式: C17H14F4N6
• 平均质量: 378.3268728
• 单一同位素质量: 378.12160736
• SMILES: c12c(n[nH]c1CCN(c1nc(c(cn1)F)N)C2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1cnc(nc1N)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H14F4N6/c18-12-7-23-16(24-15(12)22)27-6-5-13-11(8-27)14(26-25-13)9-1-3-10(4-2-9)17(19,20)21/h1-4,7H,5-6,8H2,(H,25,26)(H2,22,23,24)
• InChIKey: QCQSGKIWKGPIQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrimidin-4-amine
• 别名: 5-fluoro-2-{3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.381786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2431757
• LogD (pH = 7.4): 3.4128687
• Log P: 3.4155684
• 摩尔折射率: 94.6626 cm^3
• 极化性: 33.687466 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 3.67
• LOG S: -5.09
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 2