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

• ChemBase编号: 640257
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H24N6O/c1-14-15(2)23-24-17(14)7-8-19(27)25-9-11-26(12-10-25)20-16-5-3-4-6-18(16)21-13-22-20/h3-6,13H,7-12H2,1-2H3,(H,23,24)
• InChIKey: KZAZXVKSSLMMNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.304854
• LogD (pH = 7.4): 2.3706605
• Log P: 2.371569
• 摩尔折射率: 106.6413 cm^3
• 极化性: 40.48213 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4