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

• ChemBase编号: 402874
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c19-18(20,21)8-7-17(26)22-12-14-11-16-13-24(9-4-10-25(16)23-14)15-5-2-1-3-6-15/h11,15H,1-10,12-13H2,(H,22,26)
• InChIKey: JSCDCTZEZCSUDK-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)-4,4,4-trifluorobutanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,4,4-trifluorobutanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.954908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2752701
• LogD (pH = 7.4): 1.4979635
• Log P: 2.311562
• 摩尔折射率: 104.6984 cm^3
• 极化性: 35.219826 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6