methyl 3-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 330118
• 分子式: C22H24N4O5S
• 平均质量: 456.51476
• 单一同位素质量: 456.14674089
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H24N4O5S/c1-14-11-17(24(2)23-14)21(28)25-7-6-16-20(22(29)30-3)18(12-19(27)26(16)9-8-25)31-13-15-5-4-10-32-15/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: TYUPIYCIEPFYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,5-dimethylpyrazole-3-carbonyl)-7-oxo-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-9-(2-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7185116
• LogD (pH = 7.4): 0.71863025
• Log P: 0.71863174
• 摩尔折射率: 132.1564 cm^3
• 极化性: 44.693417 Å^3
• 极化表面积: 93.97 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: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.87
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5