1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 566644
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H23ClN4O2/c1-14-16(19)17(21(2)20-14)18(24)23-10-8-22(9-11-23)12-13-25-15-6-4-3-5-7-15/h3-7H,8-13H2,1-2H3
• InChIKey: XIMOGCNIRMZLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8437514
• LogD (pH = 7.4): 1.7987275
• Log P: 1.8456835
• 摩尔折射率: 109.7093 cm^3
• 极化性: 37.558804 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5