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

• ChemBase编号: 465356
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](NC(=O)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C18H27N5O3/c1-12(20-13(2)24)17(25)19-10-15-9-16-11-22(7-4-8-23(16)21-15)18(26)14-5-3-6-14/h9,12,14H,3-8,10-11H2,1-2H3,(H,19,25)(H,20,24)/t12-/m0/s1
• InChIKey: CXLMNRYHJNSGTF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-acetamidopropanamide
• IUPAC传统名: (2S)-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-acetamidopropanamide
• 别名: N~2~-acetyl-N~1~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 12.475115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90826297
• LogD (pH = 7.4): -0.9082379
• Log P: -0.9082343
• 摩尔折射率: 107.2418 cm^3
• 极化性: 36.982826 Å^3
• 极化表面积: 96.33 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: -1.2
• LOG S: -2.12
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5