1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 607902
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)c1ccccc1C)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-3-17(23-13-6-10-20-23)19(24)22-12-7-11-21(14-15-22)18-9-5-4-8-16(18)2/h4-6,8-10,13,17H,3,7,11-12,14-15H2,1-2H3
• InChIKey: ZPMZNRGNCRDEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(2-methylphenyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7953932
• LogD (pH = 7.4): 2.9205527
• Log P: 2.9224062
• 摩尔折射率: 108.1347 cm^3
• 极化性: 36.688065 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: 2.81
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4