1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 791474
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-22-20(17-7-8-17)18(15-21-22)16-24-11-9-23(10-12-24)13-14-25-19-5-3-2-4-6-19/h2-6,15,17H,7-14,16H2,1H3
• InChIKey: LEDMPHIVOIDKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(5-cyclopropyl-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): 0.10951909
• LogD (pH = 7.4): 1.8556634
• Log P: 2.4570024
• 摩尔折射率: 112.4495 cm^3
• 极化性: 39.103367 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: 1.74
• LOG S: -2.16
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7