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

• ChemBase编号: 517771
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-19-23-15(2)20(28-19)21(27)22-13-16-12-18-14-25(10-7-11-26(18)24-16)17-8-5-4-6-9-17/h12,17H,3-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: XGQPWSKVGVEUQM-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-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93949676
• LogD (pH = 7.4): 0.833739
• Log P: 1.6473337
• 摩尔折射率: 119.6037 cm^3
• 极化性: 41.180084 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.28
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5