3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 636098
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2n(C(Cn3nc(cc3C)C)C)ccn2)c(=O)[nH]c2c(c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)c1nccn1C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H25N5O/c1-13-8-14(2)20-18(9-13)11-19(22(28)24-20)21-23-6-7-26(21)17(5)12-27-16(4)10-15(3)25-27/h6-11,17H,12H2,1-5H3,(H,24,28)
• InChIKey: WVUQIZRTAAKXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]imidazol-2-yl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-imidazol-2-yl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.380774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7459636
• LogD (pH = 7.4): 3.7518358
• Log P: 3.7519114
• 摩尔折射率: 124.2948 cm^3
• 极化性: 41.448048 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.22
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4