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

• ChemBase编号: 859281
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCCc1c[nH]nc1)c1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-15-6-3-4-8-18(15)22-10-11-23(16(2)14-22)19(24)9-5-7-17-12-20-21-13-17/h3-4,6,8,12-13,16H,5,7,9-11,14H2,1-2H3,(H,20,21)
• InChIKey: ZWCGADGSZGSXEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1043267
• LogD (pH = 7.4): 3.1128514
• Log P: 3.112961
• 摩尔折射率: 97.8792 cm^3
• 极化性: 36.687347 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5