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

• ChemBase编号: 708184
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)C(C(=O)N)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)C(C(=O)N)C
• InChI: InChI=1S/C15H25N5O3/c1-11(15(16)23)19-6-2-7-20-13(10-19)9-12(18-20)3-4-14(22)17-5-8-21/h9,11,21H,2-8,10H2,1H3,(H2,16,23)(H,17,22)
• InChIKey: YDXROMXGQOVGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-carbamoylethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(1-carbamoylethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 2-[2-{3-[(2-hydroxyethyl)amino]-3-oxopropyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.083706
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9493475
• LogD (pH = 7.4): -1.9758009
• Log P: -1.9263922
• 摩尔折射率: 97.1747 cm^3
• 极化性: 33.04452 Å^3
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.46
• LOG S: -0.77
• 极化表面积: 113.48 Å^2
• 可自由旋转的化学键: 7