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

• ChemBase编号: 615130
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)CCOc1ccccc1)Cl)C
• InChI: InChI=1S/C19H27ClN4O/c1-3-18-17(19(20)22(2)21-18)15-24-11-9-23(10-12-24)13-14-25-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3
• InChIKey: ADQBTMPWKZZTEV-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]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.9068023
• LogD (pH = 7.4): 2.578074
• Log P: 2.9846332
• 摩尔折射率: 114.1307 cm^3
• 极化性: 39.885845 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.03
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7