methyl 7-oxo-3-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 325227
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C25H28N4O5S/c1-33-25(32)22-19-8-10-28(24(31)23-17-6-2-3-7-18(17)26-27-23)11-12-29(19)21(30)15-20(22)34-13-9-16-5-4-14-35-16/h4-5,14-15H,2-3,6-13H2,1H3,(H,26,27)
• InChIKey: YEMSGWRUMBWNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-9-[2-(2-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0783145
• LogD (pH = 7.4): 2.0783658
• Log P: 2.0784168
• 摩尔折射率: 134.2727 cm^3
• 极化性: 49.394505 Å^3
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.62
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 6