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

• ChemBase编号: 413863
• 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)Cc1cc(ccc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-5-2-6-17(11-16)12-21(27)23-14-19-13-20-15-25(9-4-10-26(20)24-19)22(28)18-7-3-8-18/h2,5-6,11,13,18H,3-4,7-10,12,14-15H2,1H3,(H,23,27)
• InChIKey: LGZJLNRAIALDRR-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-(3-methylphenyl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3-methylphenyl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.12157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9760172
• LogD (pH = 7.4): 1.9760455
• Log P: 1.976046
• 摩尔折射率: 119.7075 cm^3
• 极化性: 41.54601 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5