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

• ChemBase编号: 525694
• 分子式: C24H27N5O5
• 平均质量: 465.50168
• 单一同位素质量: 465.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(n[nH]1)C(C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C24H27N5O5/c1-15(2)17-12-18(27-26-17)23(31)28-9-7-19-22(24(32)33-3)20(13-21(30)29(19)11-10-28)34-14-16-6-4-5-8-25-16/h4-6,8,12-13,15H,7,9-11,14H2,1-3H3,(H,26,27)
• InChIKey: ZXQVPEPVLHSOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(5-isopropyl-2H-pyrazole-3-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-7-oxo-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

• Acid pKa: 9.721336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7813954
• LogD (pH = 7.4): 0.7872778
• Log P: 0.78939587
• 摩尔折射率: 126.5728 cm^3
• 极化性: 47.01156 Å^3
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.79
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 5