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

• ChemBase编号: 501693
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)O)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1ccc(cc1)O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H24N4O3/c1-14(24)22-9-2-10-23-17(13-22)11-16(21-23)12-20-19(26)8-5-15-3-6-18(25)7-4-15/h3-4,6-7,11,25H,2,5,8-10,12-13H2,1H3,(H,20,26)
• InChIKey: KZRFUYYRIXWHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.505263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37919194
• LogD (pH = 7.4): 0.3758875
• Log P: 0.37926298
• 摩尔折射率: 109.248 cm^3
• 极化性: 37.45099 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.15
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5