N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-phenylpropanamide

• ChemBase编号: 464567
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c27-21(11-10-17-6-2-1-3-7-17)23-15-19-14-20-16-25(12-5-13-26(20)24-19)22(28)18-8-4-9-18/h1-3,6-7,14,18H,4-5,8-13,15-16H2,(H,23,27)
• InChIKey: DKJJAPFSELSOAB-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)-3-phenylpropanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-phenylpropanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.353581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9071646
• LogD (pH = 7.4): 1.9071928
• Log P: 1.9071932
• 摩尔折射率: 119.2673 cm^3
• 极化性: 41.624077 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6