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

• ChemBase编号: 373509
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cn(nc1)c1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H27N5O4/c1-35-27(34)26-23-10-12-30(17-20-16-29-32(18-20)22-8-3-2-4-9-22)13-14-31(23)25(33)15-24(26)36-19-21-7-5-6-11-28-21/h2-9,11,15-16,18H,10,12-14,17,19H2,1H3
• InChIKey: RQPZJNQLHVVOCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[(1-phenylpyrazol-4-yl)methyl]-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(1-phenyl-1H-pyrazol-4-yl)methyl]-9-(2-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): 0.3037493
• LogD (pH = 7.4): 1.7421883
• Log P: 1.9195414
• 摩尔折射率: 137.2476 cm^3
• 极化性: 52.287697 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: 2.57
• LOG S: -4.13
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7