1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 625714
• 分子式: C28H30N6O3
• 平均质量: 498.5762
• 单一同位素质量: 498.23793885
• SMILES: n1(c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C28H30N6O3/c1-28(2,33-11-14-36-15-12-33)18-30-26(35)22-17-31-34(25(22)23-8-5-13-37-23)27-29-16-20-10-9-19-6-3-4-7-21(19)24(20)32-27/h3-8,13,16-17H,9-12,14-15,18H2,1-2H3,(H,30,35)
• InChIKey: TZAZMTDPQVGXEI-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-methyl-2-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.375558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5260532
• LogD (pH = 7.4): 3.552522
• Log P: 3.6096177
• 摩尔折射率: 141.6047 cm^3
• 极化性: 55.5906 Å^3
• 极化表面积: 98.31 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: 8
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.58
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6