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

• ChemBase编号: 538318
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)Cn1cncc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cn1cncc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c25-17(12-22-8-5-19-13-22)20-10-15-9-16-11-23(6-2-7-24(16)21-15)18(26)14-3-1-4-14/h5,8-9,13-14H,1-4,6-7,10-12H2,(H,20,25)
• InChIKey: RXHIJUVTSLVOSX-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-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(imidazol-1-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.242956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1157813
• LogD (pH = 7.4): -0.65131944
• Log P: -0.5919344
• 摩尔折射率: 107.2948 cm^3
• 极化性: 36.639957 Å^3
• 极化表面积: 85.05 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: -0.79
• LOG S: -2.43
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5