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

• ChemBase编号: 611179
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1n(c(c(c1C)CCC(=O)N1C(CN(c2c(OC)cccc2)CC1)C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-14-24(19-8-6-7-9-20(19)27-5)12-13-25(15)21(26)11-10-18-16(2)22-23(4)17(18)3/h6-9,15H,10-14H2,1-5H3
• InChIKey: LEKUSIYDQXAUQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4490273
• LogD (pH = 7.4): 2.451871
• Log P: 2.4519074
• 摩尔折射率: 119.6574 cm^3
• 极化性: 40.885044 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: 2.53
• LOG S: -4.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5