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

• ChemBase编号: 412011
• 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)NCc1nc(ccc1)C)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C27H22N6O2/c1-17-6-4-8-20(31-17)15-28-26(34)22-16-30-33(25(22)23-10-5-13-35-23)27-29-14-19-12-11-18-7-2-3-9-21(18)24(19)32-27/h2-10,13-14,16H,11-12,15H2,1H3,(H,28,34)
• InChIKey: BCAQDOFBKAITLE-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-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.243877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7456162
• LogD (pH = 7.4): 3.83076
• Log P: 3.8319647
• 摩尔折射率: 131.9791 cm^3
• 极化性: 51.675816 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.08
• LOG S: -7.68
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5