N,N-dimethyl-2-[(4,4,4-trifluorobutanamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 451621
• 分子式: C15H22F3N5O2
• 平均质量: 361.3626896
• 单一同位素质量: 361.17255963
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)CCC(F)(F)F
• InChI: InChI=1S/C15H22F3N5O2/c1-21(2)14(25)22-6-3-7-23-12(10-22)8-11(20-23)9-19-13(24)4-5-15(16,17)18/h8H,3-7,9-10H2,1-2H3,(H,19,24)
• InChIKey: NBGLCUGEDQRTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(4,4,4-trifluorobutanamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(4,4,4-trifluorobutanamido)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(4,4,4-trifluorobutanoyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.819425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14703594
• LogD (pH = 7.4): -0.14700934
• Log P: -0.14700751
• 摩尔折射率: 96.4255 cm^3
• 极化性: 31.531599 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.99
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5