9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 441497
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(c(cc1C)C)C)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C27H35N5O3/c1-19-15-21(3)22(16-20(19)2)18-30-12-7-23-26(24(35-4)17-25(33)32(23)14-13-30)27(34)28-8-5-10-31-11-6-9-29-31/h6,9,11,15-17H,5,7-8,10,12-14,18H2,1-4H3,(H,28,34)
• InChIKey: ONACROHGEOCFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-N-[3-(pyrazol-1-yl)propyl]-3-[(2,4,5-trimethylphenyl)methyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-3-(2,4,5-trimethylbenzyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.169711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27109915
• LogD (pH = 7.4): 1.4813788
• Log P: 2.1127613
• 摩尔折射率: 151.8836 cm^3
• 极化性: 52.34151 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.58
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7