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

• ChemBase编号: 537731
• 分子式: C27H22N6O3
• 平均质量: 478.50198
• 单一同位素质量: 478.17533859
• SMILES: n1(c(c(cn1)C(=O)NCCOc1cnccc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCCOc1cccnc1
• InChI: InChI=1S/C27H22N6O3/c34-26(29-12-14-35-20-6-3-11-28-16-20)22-17-31-33(25(22)23-8-4-13-36-23)27-30-15-19-10-9-18-5-1-2-7-21(18)24(19)32-27/h1-8,11,13,15-17H,9-10,12,14H2,(H,29,34)
• InChIKey: QNGWPFQHSDDKHV-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-[2-(pyridin-3-yloxy)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(pyridin-3-yloxy)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-(3-pyridinyloxy)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.368854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.469416
• LogD (pH = 7.4): 3.5377352
• Log P: 3.5386992
• 摩尔折射率: 133.8494 cm^3
• 极化性: 52.422394 Å^3
• 极化表面积: 107.96 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: 8
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.93
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 7