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

• ChemBase编号: 336833
• 分子式: C20H15N5O2
• 平均质量: 357.3654
• 单一同位素质量: 357.12257475
• SMILES: c1(n(c2cc3[nH]c(=O)cc(c3cc2)C)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: O=c1cc(C)c2c([nH]1)cc(cc2)n1ccnc1c1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H15N5O2/c1-12-10-19(26)23-16-11-13(2-3-14(12)16)25-9-8-21-20(25)18-5-4-17(27-18)15-6-7-22-24-15/h2-11H,1H3,(H,22,24)(H,23,26)
• InChIKey: HTSPANKIKPXSEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.99048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9583929
• LogD (pH = 7.4): 3.0013957
• Log P: 3.001979
• 摩尔折射率: 123.3312 cm^3
• 极化性: 40.006325 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.37
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3