N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 391534
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)C(=O)c1n(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C(=O)c1cccn1C)C1CCC1
• InChI: InChI=1S/C20H25N5O3/c1-23-8-3-7-17(23)18(26)19(27)21-12-15-11-16-13-24(9-4-10-25(16)22-15)20(28)14-5-2-6-14/h3,7-8,11,14H,2,4-6,9-10,12-13H2,1H3,(H,21,27)
• InChIKey: DROKQHKGAKHMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.925419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5656504
• LogD (pH = 7.4): 0.5656674
• Log P: 0.5656792
• 摩尔折射率: 115.0894 cm^3
• 极化性: 39.35182 Å^3
• 极化表面积: 89.23 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: 1
• Log P: -0.6
• LOG S: -2.79
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5