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

• ChemBase编号: 657189
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCn2ncc(c2)C)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-15-12-20-22(13-15)9-8-19(24)23-11-10-21(14-17(23)3)18-7-5-4-6-16(18)2/h4-7,12-13,17H,8-11,14H2,1-3H3
• InChIKey: NTBDVHOSXITAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 2-methyl-4-(2-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• LogD (pH = 7.4): 2.9380596
• Log P: 2.938169
• 摩尔折射率: 108.4108 cm^3
• 极化性: 36.610607 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9295557

Provided by Chembridge

• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0