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

• ChemBase编号: 422629
• 分子式: C24H20FN5O
• 平均质量: 413.4469032
• 单一同位素质量: 413.16518851
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H20FN5O/c1-15-21(23(31)26-12-16-6-10-19(25)11-7-16)14-28-30(15)24-27-13-18-9-8-17-4-2-3-5-20(17)22(18)29-24/h2-7,10-11,13-14H,8-9,12H2,1H3,(H,26,31)
• InChIKey: XDMBPAKNUJTFAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.551576
• LogD (pH = 7.4): 4.5515847
• Log P: 4.551585
• 摩尔折射率: 118.0282 cm^3
• 极化性: 44.384018 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -7.16
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4