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

• ChemBase编号: 365697
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1)C)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C26H32N4O4/c1-19-21(17-27-28(19)2)18-29-12-11-22-25(26(32)33-3)23(16-24(31)30(22)14-13-29)34-15-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17H,7,10-15,18H2,1-3H3
• InChIKey: JENNQLNOGNUTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1,5-dimethylpyrazol-4-yl)methyl]-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 0.5255724
• LogD (pH = 7.4): 2.0737045
• Log P: 2.3305745
• 摩尔折射率: 144.9741 cm^3
• 极化性: 50.05756 Å^3
• 极化表面积: 76.9 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: 3.05
• LOG S: -4.59
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 8