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

• ChemBase编号: 768222
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C1CCCCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c23-12-9-19-18(24)8-7-15-13-17-14-21(10-4-11-22(17)20-15)16-5-2-1-3-6-16/h13,16,23H,1-12,14H2,(H,19,24)
• InChIKey: OGOGDQOTOLDLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-{5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-(5-cyclohexyl-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: 15.136508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9616016
• LogD (pH = 7.4): -0.18809363
• Log P: 0.63307345
• 摩尔折射率: 105.7882 cm^3
• 极化性: 36.5775 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.47
• LOG S: -2.04
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6