3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-7,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 457298
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(c(=O)c2c(nc1)c(c(cc2)C)C)C(Cn1nc(cc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)CC(n1cnc2c(c1=O)ccc(c2C)C)C)C
• InChI: InChI=1S/C18H22N4O/c1-11-6-7-16-17(15(11)5)19-10-21(18(16)23)14(4)9-22-13(3)8-12(2)20-22/h6-8,10,14H,9H2,1-5H3
• InChIKey: HKONFFHNXTUDGK-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]-7,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-7,8-dimethylquinazolin-4-one
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-7,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9476118
• LogD (pH = 7.4): 2.9522884
• Log P: 2.952348
• 摩尔折射率: 105.0309 cm^3
• 极化性: 33.95922 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: 2.49
• LOG S: -3.59
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3