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

• ChemBase编号: 852651
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CNC(=O)Cc1nonc1C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1nonc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-18(23-27-22-14)11-19(26)20-12-15-10-17-13-24(8-5-9-25(17)21-15)16-6-3-2-4-7-16/h10,16H,2-9,11-13H2,1H3,(H,20,26)
• InChIKey: WRBSXDVTUPVXPZ-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-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.551534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6701308
• LogD (pH = 7.4): 0.103104055
• Log P: 0.9167016
• 摩尔折射率: 113.9992 cm^3
• 极化性: 38.77514 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.5
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5