N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 569705
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)Cn1cnc2c(c1=O)cccc2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-25(12-16-11-23-24-20(16)15-7-3-2-4-8-15)19(27)13-26-14-22-18-10-6-5-9-17(18)21(26)28/h2-11,14H,12-13H2,1H3,(H,23,24)
• InChIKey: ZLUYRYJDZXUNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(4-oxoquinazolin-3-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(4-oxo-3(4H)-quinazolinyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.463291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1272907
• LogD (pH = 7.4): 2.1285276
• Log P: 2.1285434
• 摩尔折射率: 108.5605 cm^3
• 极化性: 40.89936 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5