methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 499359
• 分子式: C22H29F3N4O4
• 平均质量: 470.4852696
• 单一同位素质量: 470.21409009
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCC(F)(F)F)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)CCCC(F)(F)F
• InChI: InChI=1S/C22H29F3N4O4/c1-27-15-16(14-26-27)5-3-12-33-18-13-19(30)29-11-10-28(8-4-7-22(23,24)25)9-6-17(29)20(18)21(31)32-2/h13-15H,3-12H2,1-2H3
• InChIKey: BIGUCRJBHLRGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-3-(4,4,4-trifluorobutyl)-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): 0.27451172
• LogD (pH = 7.4): 1.7297114
• Log P: 1.9206008
• 摩尔折射率: 129.8687 cm^3
• 极化性: 43.58685 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.39
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 9