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

• ChemBase编号: 338087
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1C)CC)C)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C25H31N5O4/c1-5-30-18(3)20(17(2)27-30)15-28-11-8-21-24(25(32)33-4)22(14-23(31)29(21)13-12-28)34-16-19-6-9-26-10-7-19/h6-7,9-10,14H,5,8,11-13,15-16H2,1-4H3
• InChIKey: OPUSJNAPQLIJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-9-(pyridin-4-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-9-(4-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): -1.2121323
• LogD (pH = 7.4): 0.5215236
• Log P: 0.8678504
• 摩尔折射率: 142.8013 cm^3
• 极化性: 49.16388 Å^3
• 极化表面积: 89.79 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: 1.59
• LOG S: -3.48
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6