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

• ChemBase编号: 315561
• 分子式: C25H29FN4O4
• 平均质量: 468.5205632
• 单一同位素质量: 468.21728365
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1)C)C)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H29FN4O4/c1-17-19(15-27-28(17)2)16-29-10-8-21-24(25(32)33-3)22(14-23(31)30(21)12-11-29)34-13-9-18-6-4-5-7-20(18)26/h4-7,14-15H,8-13,16H2,1-3H3
• InChIKey: JVMKDIZXJDTCJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(1,5-dimethylpyrazol-4-yl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• LogD (pH = 5.5): 0.22370571
• LogD (pH = 7.4): 1.7718378
• Log P: 2.028708
• 摩尔折射率: 140.5895 cm^3
• 极化性: 47.914284 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
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0