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

• ChemBase编号: 605016
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1cc(O)ccc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)O
• InChI: InChI=1S/C19H26N4O3/c24-10-7-20-19(26)6-5-16-12-17-14-22(8-2-9-23(17)21-16)13-15-3-1-4-18(25)11-15/h1,3-4,11-12,24-25H,2,5-10,13-14H2,(H,20,26)
• InChIKey: KRHJIZSKRJTDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[(3-hydroxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[(3-hydroxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: 3-[5-(3-hydroxybenzyl)-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: 9.419568
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4145116
• LogD (pH = 7.4): 0.050400645
• Log P: 0.2547107
• 摩尔折射率: 111.3675 cm^3
• 极化性: 38.298916 Å^3
• 极化表面积: 90.62 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: -0.91
• LOG S: -1.77
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7