methyl 3-{[1-(2-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: 836651
• 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(Cc1cn(nc1)c1c(OC)cccc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O5/c1-17(2)34-22-13-23(30)28-12-11-27(10-9-20(28)24(22)25(31)33-4)15-18-14-26-29(16-18)19-7-5-6-8-21(19)32-3/h5-8,13-14,16-17H,9-12,15H2,1-4H3
• InChIKey: BNQCTYBHLJHQMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[1-(2-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-{[1-(2-methoxyphenyl)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-{[1-(2-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39211836
• LogD (pH = 7.4): 1.7874317
• Log P: 1.9469805
• 摩尔折射率: 130.9447 cm^3
• 极化性: 49.80928 Å^3
• 极化表面积: 86.13 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: 8
• 质子供体: 0
• Log P: 3.38
• LOG S: -2.99
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5