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

• ChemBase编号: 474940
• 分子式: C26H23N7O2
• 平均质量: 465.50652
• 单一同位素质量: 465.19132301
• SMILES: n1(c(c(cn1)C(=O)NCCn1c(ncc1)C)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)NCCn1ccnc1C
• InChI: InChI=1S/C26H23N7O2/c1-17-27-10-12-32(17)13-11-28-25(34)21-16-30-33(24(21)22-7-4-14-35-22)26-29-15-19-9-8-18-5-2-3-6-20(18)23(19)31-26/h2-7,10,12,14-16H,8-9,11,13H2,1H3,(H,28,34)
• InChIKey: GVBIGYWGCIWMDR-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-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.378918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1306148
• LogD (pH = 7.4): 2.900941
• Log P: 3.1423137
• 摩尔折射率: 131.8353 cm^3
• 极化性: 51.221096 Å^3
• 极化表面积: 103.66 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: 3.49
• LOG S: -7.38
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6