4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}quinazoline

• ChemBase编号: 618906
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-14(2)17-12-18(24(3)23-17)20(27)26-10-8-25(9-11-26)19-15-6-4-5-7-16(15)21-13-22-19/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: PWYMWABXSMDRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}quinazoline
• IUPAC传统名: 4-[4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7119563
• LogD (pH = 7.4): 2.7775993
• Log P: 2.7785058
• 摩尔折射率: 117.1082 cm^3
• 极化性: 40.26759 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3