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

• ChemBase编号: 370462
• 分子式: C31H28N6O2
• 平均质量: 516.59302
• 单一同位素质量: 516.22737417
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(N(CCC2)C)cc1)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C31H28N6O2/c1-36-14-4-7-22-16-20(10-13-26(22)36)17-32-30(38)25-19-34-37(29(25)27-9-5-15-39-27)31-33-18-23-12-11-21-6-2-3-8-24(21)28(23)35-31/h2-3,5-6,8-10,13,15-16,18-19H,4,7,11-12,14,17H2,1H3,(H,32,38)
• InChIKey: DJUGDCBHFQVQOZ-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-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3339067
• LogD (pH = 7.4): 5.4279547
• Log P: 5.429296
• 摩尔折射率: 152.4059 cm^3
• 极化性: 58.517536 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 6.06
• LOG S: -8.98
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5