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

• ChemBase编号: 376413
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1C)CC)C)CC2)OCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccc(cc2)F)cc(=O)n2c1CCN(CC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C26H31FN4O4/c1-5-31-18(3)21(17(2)28-31)15-29-11-10-22-25(26(33)34-4)23(14-24(32)30(22)13-12-29)35-16-19-6-8-20(27)9-7-19/h6-9,14H,5,10-13,15-16H2,1-4H3
• InChIKey: JRBSNLVYRUUBKA-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]-9-[(4-fluorophenyl)methoxy]-7-oxo-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]-9-[(4-fluorophenyl)methoxy]-7-oxo-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]-9-[(4-fluorobenzyl)oxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25251487
• LogD (pH = 7.4): 1.8834263
• Log P: 2.2282248
• 摩尔折射率: 145.1746 cm^3
• 极化性: 49.7397 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 3.23
• LOG S: -4.69
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6