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

• ChemBase编号: 484881
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C1CCCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCCC1
• InChI: InChI=1S/C17H28N4O2/c22-11-8-18-17(23)7-6-14-12-16-13-20(15-4-1-2-5-15)9-3-10-21(16)19-14/h12,15,22H,1-11,13H2,(H,18,23)
• InChIKey: IVOZUMOEEKUGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclopentyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-{5-cyclopentyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-(5-cyclopentyl-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): -2.4489944
• LogD (pH = 7.4): -0.67482764
• Log P: 0.18850479
• 摩尔折射率: 101.1872 cm^3
• 极化性: 34.739132 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: -0.09
• LOG S: -2.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6