5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 795078
• 分子式: C19H14FN5O
• 平均质量: 347.3457632
• 单一同位素质量: 347.11823831
• SMILES: C1(c2c(n3nccc3)ccc(c2)F)c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H14FN5O/c20-12-2-3-18(25-5-1-4-22-25)15(7-12)13-8-19(26)23-17-9-16-11(6-14(13)17)10-21-24-16/h1-7,9-10,13H,8H2,(H,21,24)(H,23,26)
• InChIKey: NJCRSMOWBFGQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.998062
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4889464
• LogD (pH = 7.4): 2.4890125
• Log P: 2.4890242
• 摩尔折射率: 97.4227 cm^3
• 极化性: 36.94266 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2