3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 433156
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1cc(n(n1)CCC(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-16-7-4-5-8-19(16)22-10-6-11-23(14-13-22)20(25)9-12-24-18(3)15-17(2)21-24/h4-5,7-8,15H,6,9-14H2,1-3H3
• InChIKey: BCATYMPZLBSEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.269101
• LogD (pH = 7.4): 2.397173
• Log P: 2.3990638
• 摩尔折射率: 113.5574 cm^3
• 极化性: 38.37105 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4