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

• ChemBase编号: 842159
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(c1ncc(C#N)cc1)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)c1ccc(cn1)C#N
• InChI: InChI=1S/C18H22N6O2/c19-11-14-2-4-17(21-12-14)23-7-1-8-24-16(13-23)10-15(22-24)3-5-18(26)20-6-9-25/h2,4,10,12,25H,1,3,5-9,13H2,(H,20,26)
• InChIKey: JAMVTTQNVLLSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-cyanopyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-[5-(5-cyanopyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• 别名: 3-[5-(5-cyano-2-pyridinyl)-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: 15.013936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.042649653
• LogD (pH = 7.4): -0.042201314
• Log P: -0.042195585
• 摩尔折射率: 109.1507 cm^3
• 极化性: 36.42915 Å^3
• 极化表面积: 107.07 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: -0.7
• LOG S: -2.76
• 极化表面积: 107.07 Å^2
• 可自由旋转的化学键: 6