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

• ChemBase编号: 338519
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O2/c26-20(12-16-6-2-1-3-7-16)22-14-18-13-19-15-24(10-5-11-25(19)23-18)21(27)17-8-4-9-17/h1-3,6-7,13,17H,4-5,8-12,14-15H2,(H,22,26)
• InChIKey: GVLQUMXXNBBZCH-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-phenylacetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.0577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4625959
• LogD (pH = 7.4): 1.4626241
• Log P: 1.4626245
• 摩尔折射率: 114.6663 cm^3
• 极化性: 39.782745 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5