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

• ChemBase编号: 452120
• 分子式: C24H35N5O4
• 平均质量: 457.5658
• 单一同位素质量: 457.26890463
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C24H35N5O4/c1-15(2)7-9-25-23(31)22-18-8-10-28(11-12-29(18)21(30)14-20(22)33-6)24(32)19-13-17(16(3)4)26-27(19)5/h13-16H,7-12H2,1-6H3,(H,25,31)
• InChIKey: OKDZMJFMSZJSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-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-(5-isopropyl-2-methylpyrazole-3-carbonyl)-9-methoxy-N-(3-methylbutyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3-isopropyl-1-methyl-1H-pyrazol-5-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: 14.976246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97314847
• LogD (pH = 7.4): 0.9732226
• Log P: 0.97322357
• 摩尔折射率: 140.2273 cm^3
• 极化性: 47.860355 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.99
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 4