4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 640757
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H15N5O2/c25-18-15-7-1-2-8-16(15)22-17(23-18)19(26)20-12-13-5-3-6-14(11-13)24-10-4-9-21-24/h1-11H,12H2,(H,20,26)(H,22,23,25)
• InChIKey: NGSBSZLSZKRKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: 4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-3H-quinazoline-2-carboxamide
• 别名: 4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7900915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9580377
• LogD (pH = 7.4): 1.8313948
• Log P: 1.9600598
• 摩尔折射率: 98.878 cm^3
• 极化性: 36.538845 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4