1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 449694
• 分子式: C17H26ClN5
• 平均质量: 335.87484
• 单一同位素质量: 335.18767354
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCCC1CCn1cccn1)Cl)C
• InChI: InChI=1S/C17H26ClN5/c1-3-16-15(17(18)21(2)20-16)13-22-10-5-4-7-14(22)8-12-23-11-6-9-19-23/h6,9,11,14H,3-5,7-8,10,12-13H2,1-2H3
• InChIKey: OLAYYTROJIYVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04196712
• LogD (pH = 7.4): 1.8161538
• Log P: 2.693138
• 摩尔折射率: 117.1984 cm^3
• 极化性: 36.25677 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.02
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6