methyl 4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 506350
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(CN2CCN(c3c4c(ncn3)cccc4)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-26-18(25)16-13(10-21-22-16)11-23-6-8-24(9-7-23)17-14-4-2-3-5-15(14)19-12-20-17/h2-5,10,12H,6-9,11H2,1H3,(H,21,22)
• InChIKey: JQVRKPRQVYOTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(4-quinazolinyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9705715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4409654
• LogD (pH = 7.4): 2.1688948
• Log P: 2.192668
• 摩尔折射率: 99.546 cm^3
• 极化性: 38.02327 Å^3
• 极化表面积: 87.24 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.32
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5