4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]butan-1-one

• ChemBase编号: 621483
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-14-17(2)25(22-16)11-5-6-21(26)24-13-12-23(15-18(24)3)19-7-9-20(27-4)10-8-19/h7-10,14,18H,5-6,11-13,15H2,1-4H3
• InChIKey: ROOCCTKVEDIVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]butan-1-one
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.350647
• LogD (pH = 7.4): 2.3729575
• Log P: 2.3732476
• 摩尔折射率: 119.2878 cm^3
• 极化性: 40.96456 Å^3
• 极化表面积: 50.6 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: 2.62
• LOG S: -4.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6