methyl 3-[2-(2H-indazol-2-yl)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 349545
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc3c(c1)cccc3)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C26H25N5O5/c1-35-26(34)25-21-8-10-29(24(33)16-30-15-19-6-2-3-7-20(19)28-30)11-12-31(21)23(32)13-22(25)36-17-18-5-4-9-27-14-18/h2-7,9,13-15H,8,10-12,16-17H2,1H3
• InChIKey: IKRGHCUCCXCSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2H-indazol-2-yl)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(indazol-2-yl)acetyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2H-indazol-2-ylacetyl)-7-oxo-9-(3-pyridinylmethoxy)-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): 0.6726813
• LogD (pH = 7.4): 0.7316147
• Log P: 0.73243415
• 摩尔折射率: 143.5472 cm^3
• 极化性: 51.067757 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.93
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 6