N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxy-4-methylbenzamide

• ChemBase编号: 654561
• 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)c1cc(c(cc1)C)O)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-16-8-9-17(12-21(16)27)22(28)23-14-18-13-20-15-25(10-5-11-26(20)24-18)19-6-3-2-4-7-19/h8-9,12-13,19,27H,2-7,10-11,14-15H2,1H3,(H,23,28)
• InChIKey: UXJFSIHUSFJBFA-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)-3-hydroxy-4-methylbenzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-hydroxy-4-methylbenzamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-hydroxy-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.239106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45467827
• LogD (pH = 7.4): 2.221429
• Log P: 2.7757075
• 摩尔折射率: 122.3798 cm^3
• 极化性: 42.171326 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.0
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4