methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 555308
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C21H26N4O5/c1-12(2)30-16-11-17(26)25-10-9-24(8-7-15(25)18(16)21(28)29-3)20(27)19-13-5-4-6-14(13)22-23-19/h11-12H,4-10H2,1-3H3,(H,22,23)
• InChIKey: WXQPVJKMHGPHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-isopropoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.940688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83723843
• LogD (pH = 7.4): 0.83724225
• Log P: 0.8372424
• 摩尔折射率: 112.677 cm^3
• 极化性: 41.228363 Å^3
• 极化表面积: 104.83 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.65
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3