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

• ChemBase编号: 677068
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](C1CCCCC1)O)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)[C@@H](C1CCCCC1)O)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)13-23-9-6-10-24-18(14-23)11-17(22-24)12-21-20(26)19(25)16-7-4-3-5-8-16/h11,15-16,19,25H,3-10,12-14H2,1-2H3,(H,21,26)/t19-/m1/s1
• InChIKey: OMOZSARSMDRIST-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.825653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93450004
• LogD (pH = 7.4): 0.8188972
• Log P: 1.9303201
• 摩尔折射率: 114.6097 cm^3
• 极化性: 40.254883 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.79
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6