3-(4-chloro-1H-pyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 394377
• 分子式: C17H27ClN4O
• 平均质量: 338.87548
• 单一同位素质量: 338.18733918
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H27ClN4O/c18-15-13-19-22(14-15)10-7-17(23)21-9-4-8-20(11-12-21)16-5-2-1-3-6-16/h13-14,16H,1-12H2
• InChIKey: FEBBHQLMXQZNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclohexyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2444398
• LogD (pH = 7.4): 0.20923634
• Log P: 2.066906
• 摩尔折射率: 104.0955 cm^3
• 极化性: 36.104416 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: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4