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

• ChemBase编号: 616583
• 分子式: C24H22N6O
• 平均质量: 410.47108
• 单一同位素质量: 410.18550935
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCc1ccncc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NCCc1ccncc1
• InChI: InChI=1S/C24H22N6O/c1-16-21(23(31)26-13-10-17-8-11-25-12-9-17)15-28-30(16)24-27-14-19-7-6-18-4-2-3-5-20(18)22(19)29-24/h2-5,8-9,11-12,14-15H,6-7,10,13H2,1H3,(H,26,31)
• InChIKey: MNGYRFPKTXGZEQ-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-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.363568
• LogD (pH = 7.4): 3.4781356
• Log P: 3.4798722
• 摩尔折射率: 120.4099 cm^3
• 极化性: 45.684658 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -6.55
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5