methyl 3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 342351
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n[nH]c1)c1ccc(cc1)OC)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC(C)C
• InChI: InChI=1S/C25H30N4O5/c1-16(2)34-21-13-22(30)29-12-11-28(10-9-20(29)23(21)25(31)33-4)15-18-14-26-27-24(18)17-5-7-19(32-3)8-6-17/h5-8,13-14,16H,9-12,15H2,1-4H3,(H,26,27)
• InChIKey: DLGIWHVPLYLWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-3-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.527588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.051906362
• LogD (pH = 7.4): 1.7465458
• Log P: 2.1984217
• 摩尔折射率: 131.0346 cm^3
• 极化性: 50.472755 Å^3
• 极化表面积: 96.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.17
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5