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

• ChemBase编号: 479660
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H16FN5O/c20-14-7-5-12(6-8-14)18-13(10-22-25-18)9-21-11-17-23-16-4-2-1-3-15(16)19(26)24-17/h1-8,10,21H,9,11H2,(H,22,25)(H,23,24,26)
• InChIKey: VRMYMWCLIUTPBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.667611
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8976856
• LogD (pH = 7.4): 2.3088589
• Log P: 2.4863257
• 摩尔折射率: 98.8048 cm^3
• 极化性: 37.182693 Å^3
• 极化表面积: 82.17 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: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5