5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 694811
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C(CC(C)C)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)O)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-18(25)20(27)23-9-6-10-24-16(13-23)12-17(22-24)19(26)21-15-7-4-3-5-8-15/h3-5,7-8,12,14,18,25H,6,9-11,13H2,1-2H3,(H,21,26)
• InChIKey: PDPROAZZEAEUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2-hydroxy-4-methylpentanoyl)-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.457447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8611939
• LogD (pH = 7.4): 1.8611907
• Log P: 1.8611944
• 摩尔折射率: 115.5804 cm^3
• 极化性: 39.284058 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.37
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5