2-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 697918
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H18FN5O/c21-15-7-5-13(6-8-15)19-14(12-23-26-19)11-22-10-9-18-24-17-4-2-1-3-16(17)20(27)25-18/h1-8,12,22H,9-11H2,(H,23,26)(H,24,25,27)
• InChIKey: VLFRDFCRVRCXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3H-quinazolin-4-one
• 别名: 2-[2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 10.011652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41048908
• LogD (pH = 7.4): 0.855202
• Log P: 2.349479
• 摩尔折射率: 103.5042 cm^3
• 极化性: 39.023666 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.43
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6