4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 446685
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O/c1-17-6-4-7-20(14-17)16-23-10-12-24(13-11-23)21(26)8-5-9-25-19(3)15-18(2)22-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3
• InChIKey: PDBJUCROYPXGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79104596
• LogD (pH = 7.4): 2.2623045
• Log P: 2.4611182
• 摩尔折射率: 117.5611 cm^3
• 极化性: 40.600624 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6