1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 744225
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CCC1=O)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-14-4-6-16(7-5-14)12-24-11-10-23(9-8-18(24)25)13-17-15(2)21-22(3)19(17)20/h4-7H,8-13H2,1-3H3
• InChIKey: NJIZUEXXUGKZNL-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-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylbenzyl)-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): 0.56015176
• LogD (pH = 7.4): 2.020645
• Log P: 2.2147033
• 摩尔折射率: 112.9859 cm^3
• 极化性: 38.814976 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -0.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4