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

• ChemBase编号: 402704
• 分子式: C27H22N6O2
• 平均质量: 462.50258
• 单一同位素质量: 462.18042397
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCCc1cccnc1
• InChI: InChI=1S/C27H22N6O2/c34-26(29-13-11-18-5-3-12-28-15-18)22-17-31-33(25(22)23-8-4-14-35-23)27-30-16-20-10-9-19-6-1-2-7-21(19)24(20)32-27/h1-8,12,14-17H,9-11,13H2,(H,29,34)
• InChIKey: SHLHLDXFOWNJSP-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-yl)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-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8168917
• LogD (pH = 7.4): 3.906478
• Log P: 3.907784
• 摩尔折射率: 132.6648 cm^3
• 极化性: 51.75471 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 3.71
• LOG S: -7.31
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6