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

• ChemBase编号: 534587
• 分子式: C31H22N6O3
• 平均质量: 526.54478
• 单一同位素质量: 526.17533859
• SMILES: n1(c(c(C(=O)Nc2c(Oc3cnccc3)cccc2)cn1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C31H22N6O3/c38-30(35-25-10-3-4-11-26(25)40-22-8-5-15-32-18-22)24-19-34-37(29(24)27-12-6-16-39-27)31-33-17-21-14-13-20-7-1-2-9-23(20)28(21)36-31/h1-12,15-19H,13-14H2,(H,35,38)
• InChIKey: TWVUEGQKTGMVQX-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)phenyl]-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)phenyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-(3-pyridinyloxy)phenyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.805294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.366019
• LogD (pH = 7.4): 5.411718
• Log P: 5.412505
• 摩尔折射率: 151.0964 cm^3
• 极化性: 58.588608 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 5.07
• LOG S: -7.79
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6