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

• ChemBase编号: 397836
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(nn(c1)CC)C)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C24H29N5O4/c1-4-28-15-19(17(2)26-28)14-27-9-7-20-23(24(31)32-3)21(12-22(30)29(20)11-10-27)33-16-18-6-5-8-25-13-18/h5-6,8,12-13,15H,4,7,9-11,14,16H2,1-3H3
• InChIKey: RPVHYQTZORHWJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -1.1323781
• LogD (pH = 7.4): 0.43902674
• Log P: 0.6682891
• 摩尔折射率: 137.6516 cm^3
• 极化性: 47.40449 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: 1.38
• LOG S: -3.02
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6