1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(1-ethyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 453404
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2c(cc(cc2)Cl)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCN(CC1)CCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-3-24-17(6-7-21-24)19(25)23-10-8-22(9-11-23)12-13-26-18-5-4-16(20)14-15(18)2/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: BLYIMELTBFQBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(1-ethyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-ethylpyrazole-3-carbonyl)piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6274092
• LogD (pH = 7.4): 2.54247
• Log P: 2.5845425
• 摩尔折射率: 114.9076 cm^3
• 极化性: 39.34209 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6