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

• ChemBase编号: 731270
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(O)cccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O3/c26-19-8-2-1-5-16(19)11-20(27)22-13-17-12-18-14-24(9-4-10-25(18)23-17)21(28)15-6-3-7-15/h1-2,5,8,12,15,26H,3-4,6-7,9-11,13-14H2,(H,22,27)
• InChIKey: VRNUIHZOETZFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.15896
• LogD (pH = 7.4): 1.1534848
• Log P: 1.1590592
• 摩尔折射率: 116.6472 cm^3
• 极化性: 40.40193 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: -0.01
• LOG S: -2.71
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5