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

• ChemBase编号: 516865
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C1CCOCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c22-9-6-18-17(23)3-2-14-12-16-13-20(7-1-8-21(16)19-14)15-4-10-24-11-5-15/h12,15,22H,1-11,13H2,(H,18,23)
• InChIKey: CTXOMRDYGGGSDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6744118
• LogD (pH = 7.4): -1.9099739
• Log P: -1.205011
• 摩尔折射率: 103.2495 cm^3
• 极化性: 35.45297 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6