3-(1-benzyl-1H-pyrazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 430362
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cn(nc1)Cc1ccccc1)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O4/c1-19(2)9-11-28-26(34)25-22-10-12-30(13-14-32(22)24(33)15-23(25)36-3)27(35)21-16-29-31(18-21)17-20-7-5-4-6-8-20/h4-8,15-16,18-19H,9-14,17H2,1-3H3,(H,28,34)
• InChIKey: BCBKCUZZCFZBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-benzyl-1H-pyrazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(1-benzylpyrazole-4-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.03544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4027904
• LogD (pH = 7.4): 1.4028031
• Log P: 1.4028033
• 摩尔折射率: 151.1695 cm^3
• 极化性: 51.985184 Å^3
• 极化表面积: 96.77 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: 2.45
• LOG S: -6.08
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 6