4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 583519
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCCn2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H26N6O/c1-16-14-17(2)27(24-16)9-5-8-20(28)25-10-12-26(13-11-25)21-18-6-3-4-7-19(18)22-15-23-21/h3-4,6-7,14-15H,5,8-13H2,1-2H3
• InChIKey: WKRJWJRNSBVSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]butan-1-one
• 别名: 4-{4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0910804
• LogD (pH = 7.4): 2.159674
• Log P: 2.160618
• 摩尔折射率: 121.4618 cm^3
• 极化性: 42.3231 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5