3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 772875
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c1(c2n(Cc3c(n(nc3)C)C)ccn2)c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)c1nccn1Cc1cnn(c1C)C
• InChI: InChI=1S/C18H16FN5O/c1-11-13(9-21-23(11)2)10-24-6-5-20-17(24)15-7-12-3-4-14(19)8-16(12)22-18(15)25/h3-9H,10H2,1-2H3,(H,22,25)
• InChIKey: ZGGHXBVYYSKMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl}-7-fluoro-1H-quinolin-2-one
• 别名: 3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.568463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2393355
• LogD (pH = 7.4): 2.2425337
• Log P: 2.2425776
• 摩尔折射率: 105.9421 cm^3
• 极化性: 34.00353 Å^3
• 极化表面积: 64.74 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: 2.07
• LOG S: -3.43
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3