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

• ChemBase编号: 461945
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H28N4O5/c1-14-12-17(24(2)23-14)21(28)25-9-8-16-20(22(29)30-3)18(31-15-6-4-5-7-15)13-19(27)26(16)11-10-25/h12-13,15H,4-11H2,1-3H3
• InChIKey: OQAIWOZTZSQYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-(2,5-dimethylpyrazole-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-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): 0.43585894
• LogD (pH = 7.4): 0.4359776
• Log P: 0.43597913
• 摩尔折射率: 127.0671 cm^3
• 极化性: 43.052177 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.74
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4