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

• ChemBase编号: 482104
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H27N5O2/c1-15-20(22(30)27-18-10-11-31-24(2,3)12-18)14-26-29(15)23-25-13-17-9-8-16-6-4-5-7-19(16)21(17)28-23/h4-7,13-14,18H,8-12H2,1-3H3,(H,27,30)
• InChIKey: KIIUTCDJIHKFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(2,2-dimethyloxan-4-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(2,2-dimethyloxan-4-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3427389
• LogD (pH = 7.4): 3.3427477
• Log P: 3.342748
• 摩尔折射率: 120.7317 cm^3
• 极化性: 46.156372 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -6.58
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3