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

• ChemBase编号: 492089
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1CC)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1noc(c1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H31N5O2/c1-3-19-20(15(2)28-24-19)21(27)22-13-16-12-18-14-25(10-7-11-26(18)23-16)17-8-5-4-6-9-17/h12,17H,3-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: PMOYONPSSQLZHN-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-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-ethyl-5-methylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.135686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36035368
• LogD (pH = 7.4): 1.4128878
• Log P: 2.226483
• 摩尔折射率: 121.1678 cm^3
• 极化性: 41.17695 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: 2.45
• LOG S: -4.1
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5