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

• ChemBase编号: 339460
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc(cc(c1)C)C)CC2)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H33N5O3/c1-19-14-20(2)16-21(15-19)18-29-11-6-22-25(23(34-3)17-24(32)31(22)13-12-29)26(33)27-7-4-9-30-10-5-8-28-30/h5,8,10,14-17H,4,6-7,9,11-13,18H2,1-3H3,(H,27,33)
• InChIKey: CQHUKVXKVGATQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.219314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6541062
• LogD (pH = 7.4): 1.0710622
• Log P: 1.5993397
• 摩尔折射率: 146.8424 cm^3
• 极化性: 50.57819 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: 2.93
• LOG S: -5.33
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7