7-[2-(5-tert-butyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 712448
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2n(c3cc4[nH]c(=O)cc(c4cc3)C)ccn2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=c1cc(C)c2c([nH]1)cc(cc2)n1ccnc1c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H21N5O/c1-12-9-18(26)22-15-10-13(5-6-14(12)15)25-8-7-21-19(25)16-11-17(24-23-16)20(2,3)4/h5-11H,1-4H3,(H,22,26)(H,23,24)
• InChIKey: JWQBDABXZXJMLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.136294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7831225
• LogD (pH = 7.4): 3.838795
• Log P: 3.8395634
• 摩尔折射率: 124.47 cm^3
• 极化性: 39.45902 Å^3
• 极化表面积: 75.6 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: 3.64
• LOG S: -4.84
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3