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

• ChemBase编号: 663137
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(nn(c1C)CCC(=O)N1CCN(Cc2cc(ccc2)C)CC1)C)C(=O)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-6-5-7-20(14-16)15-24-10-12-25(13-11-24)21(28)8-9-26-18(3)22(19(4)27)17(2)23-26/h5-7,14H,8-13,15H2,1-4H3
• InChIKey: KHDAQSJGFQRODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-(3,5-dimethyl-1-{3-[4-(3-methylbenzyl)-1-piperazinyl]-3-oxopropyl}-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.062465347
• LogD (pH = 7.4): 1.5313218
• Log P: 1.7301046
• 摩尔折射率: 123.2089 cm^3
• 极化性: 42.49644 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.26
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6