3-(5-methyl-1H-pyrazol-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 503633
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nccc1C)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCn1nccc1C
• InChI: InChI=1S/C19H26N4O2/c1-17-7-9-20-23(17)10-8-19(24)22-13-11-21(12-14-22)15-16-25-18-5-3-2-4-6-18/h2-7,9H,8,10-16H2,1H3
• InChIKey: OWDAQKTXKIIUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.1890257
• LogD (pH = 7.4): 1.3621215
• Log P: 1.4472419
• 摩尔折射率: 109.113 cm^3
• 极化性: 37.75031 Å^3
• 极化表面积: 50.6 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: 2.15
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7