methyl 3-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 381031
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C27H32N4O5/c1-4-20-17-22(29(2)28-20)26(33)30-13-12-21-25(27(34)35-3)23(18-24(32)31(21)15-14-30)36-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,17-18H,4,8,11-16H2,1-3H3
• InChIKey: SNXPCGAZJJTNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-ethyl-2-methylpyrazole-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-9-(3-phenylpropoxy)-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): 2.239422
• LogD (pH = 7.4): 2.2395148
• Log P: 2.239516
• 摩尔折射率: 149.2494 cm^3
• 极化性: 51.40164 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -6.23
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7