3-[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 655849
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)CCC(C)(C)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)CCC(C)(C)C
• InChI: InChI=1S/C18H32N4O2/c1-18(2,3)7-11-21-9-4-10-22-16(14-21)13-15(20-22)5-6-17(24)19-8-12-23/h13,23H,4-12,14H2,1-3H3,(H,19,24)
• InChIKey: KAJOJYMKKABZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(3,3-dimethylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(3,3-dimethylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.199043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0585275
• LogD (pH = 7.4): -0.29498532
• Log P: 0.74476814
• 摩尔折射率: 107.6713 cm^3
• 极化性: 37.30239 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.25
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8