1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 582336
• 分子式: C19H22ClF3N4O
• 平均质量: 414.8523896
• 单一同位素质量: 414.14342368
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(=O)N(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H22ClF3N4O/c1-13-15(18(20)25(2)24-13)12-26-8-7-17(28)27(10-9-26)11-14-5-3-4-6-16(14)19(21,22)23/h3-6H,7-12H2,1-2H3
• InChIKey: DOSBDWKARPQZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0258366
• LogD (pH = 7.4): 2.4200952
• Log P: 2.5791304
• 摩尔折射率: 113.9184 cm^3
• 极化性: 38.17987 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -1.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4