4-[4-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 566100
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-3-25-14(2)12-17(22-25)19(26)24-10-8-23(9-11-24)18-15-6-4-5-7-16(15)20-13-21-18/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: QEUBXLYXDOWIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(1-ethyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(1-ethyl-5-methyl-1H-pyrazol-3-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): 2.3593526
• LogD (pH = 7.4): 2.4249263
• Log P: 2.425832
• 摩尔折射率: 112.9641 cm^3
• 极化性: 38.43013 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: -0.15
• LOG S: -2.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3