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

• ChemBase编号: 485573
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(O)cccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c27-21-10-5-4-7-17(21)13-22(28)23-15-18-14-20-16-25(11-6-12-26(20)24-18)19-8-2-1-3-9-19/h4-5,7,10,14,19,27H,1-3,6,8-9,11-13,15-16H2,(H,23,28)
• InChIKey: SZEGURHEZHQBNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-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-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(2-hydroxyphenyl)acetamide
• 别名: N-[(5-cyclohexyl-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: 9.316275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07880003
• LogD (pH = 7.4): 1.6890723
• Log P: 2.2721012
• 摩尔折射率: 121.39 cm^3
• 极化性: 42.463062 Å^3
• 极化表面积: 70.39 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: 1.6
• LOG S: -2.77
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5