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

• ChemBase编号: 348811
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(CC1)CCOc1ccccc1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-16-17(2)21-22-19(16)8-9-20(25)24-12-10-23(11-13-24)14-15-26-18-6-4-3-5-7-18/h3-7H,8-15H2,1-2H3,(H,21,22)
• InChIKey: FFIJAHTWHOFZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82015294
• LogD (pH = 7.4): 1.9931054
• Log P: 2.0782242
• 摩尔折射率: 103.639 cm^3
• 极化性: 39.51307 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7