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

• ChemBase编号: 559471
• 分子式: C25H24N6O
• 平均质量: 424.49766
• 单一同位素质量: 424.20115942
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCCCc1ccncc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NCCCc1ccncc1
• InChI: InChI=1S/C25H24N6O/c1-17-22(24(32)27-12-4-5-18-10-13-26-14-11-18)16-29-31(17)25-28-15-20-9-8-19-6-2-3-7-21(19)23(20)30-25/h2-3,6-7,10-11,13-16H,4-5,8-9,12H2,1H3,(H,27,32)
• InChIKey: CWVNSMSVAURNQA-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-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8077314
• LogD (pH = 7.4): 3.922697
• Log P: 3.9244409
• 摩尔折射率: 125.0109 cm^3
• 极化性: 47.5286 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.96
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6