3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 841401
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(=O)n(cnc2c1c(ccc2)C)C(Cn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)CC(n1cnc2c(c1=O)c(C)ccc2)C)C
• InChI: InChI=1S/C17H20N4O/c1-11-6-5-7-15-16(11)17(22)20(10-18-15)14(4)9-21-13(3)8-12(2)19-21/h5-8,10,14H,9H2,1-4H3
• InChIKey: WFPJINVRUCWIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-methylquinazolin-4-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4345956
• LogD (pH = 7.4): 2.438872
• Log P: 2.4389267
• 摩尔折射率: 99.9897 cm^3
• 极化性: 32.195496 Å^3
• 极化表面积: 50.49 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: 0
• Log P: 2.04
• LOG S: -3.1
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3