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

• ChemBase编号: 336102
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12n(nc(c1)CNC(=O)Cn1c(ncc1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1nccn1CC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-2-18-21-7-10-24(18)14-19(27)22-12-16-11-17-13-25(8-4-9-26(17)23-16)20(28)15-5-3-6-15/h7,10-11,15H,2-6,8-9,12-14H2,1H3,(H,22,27)
• InChIKey: BLNJEWYSRIKZRR-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-(2-ethyl-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-(2-ethylimidazol-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-(2-ethyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.365123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75081956
• LogD (pH = 7.4): 0.056388013
• Log P: 0.23166618
• 摩尔折射率: 116.3624 cm^3
• 极化性: 40.232925 Å^3
• 极化表面积: 85.05 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.91
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6