1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 544750
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C22H20N6O2/c1-13-9-17(30-27-13)11-23-21(29)19-12-25-28(14(19)2)22-24-10-16-8-7-15-5-3-4-6-18(15)20(16)26-22/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,29)
• InChIKey: KDCRDTMRUCKQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.264005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8247864
• LogD (pH = 7.4): 2.8247993
• Log P: 2.8248
• 摩尔折射率: 113.7228 cm^3
• 极化性: 42.482998 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4