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

• ChemBase编号: 738738
• 分子式: C26H20N6O2
• 平均质量: 448.476
• 单一同位素质量: 448.16477391
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCc1cccnc1
• InChI: InChI=1S/C26H20N6O2/c33-25(28-14-17-5-3-11-27-13-17)21-16-30-32(24(21)22-8-4-12-34-22)26-29-15-19-10-9-18-6-1-2-7-20(18)23(19)31-26/h1-8,11-13,15-16H,9-10,14H2,(H,28,33)
• InChIKey: MAAVKTSUGQIPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.303766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5465934
• LogD (pH = 7.4): 3.6181087
• Log P: 3.6191227
• 摩尔折射率: 127.9098 cm^3
• 极化性: 49.908432 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.85
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5