1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 827432
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCn2nccc2C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCn1nccc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-8-10-20-23(15)11-9-19(24)22-13-12-21(14-16(22)2)17-4-6-18(25-3)7-5-17/h4-8,10,16H,9,11-14H2,1-3H3
• InChIKey: JHYBJIZGTYGTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9332927
• LogD (pH = 7.4): 1.9529599
• Log P: 1.9532163
• 摩尔折射率: 109.9413 cm^3
• 极化性: 37.363625 Å^3
• 极化表面积: 50.6 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: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5