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

• ChemBase编号: 655847
• 分子式: C26H24N6O2
• 平均质量: 452.50776
• 单一同位素质量: 452.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCOc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCOc1cccnc1
• InChI: InChI=1S/C26H24N6O2/c33-25(28-12-13-34-20-5-3-11-27-15-20)22-16-30-32(24(22)18-8-9-18)26-29-14-19-10-7-17-4-1-2-6-21(17)23(19)31-26/h1-6,11,14-16,18H,7-10,12-13H2,(H,28,33)
• InChIKey: BHBZJRLGURMIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yloxy)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(3-pyridinyloxy)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4599285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4652674
• LogD (pH = 7.4): 3.5335927
• Log P: 3.5345566
• 摩尔折射率: 128.7879 cm^3
• 极化性: 49.312237 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.89
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7