methyl 7-oxo-9-(3-phenylpropoxy)-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 325221
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cn(nc1)C(C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C27H32N4O5/c1-19(2)31-18-21(17-28-31)26(33)29-12-11-22-25(27(34)35-3)23(16-24(32)30(22)14-13-29)36-15-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-19H,7,10-15H2,1-3H3
• InChIKey: YWGVWYGGEDNQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-isopropylpyrazole-4-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-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): 2.26098
• LogD (pH = 7.4): 2.2609918
• Log P: 2.2609918
• 摩尔折射率: 149.3209 cm^3
• 极化性: 51.478348 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.84
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7