3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one

• ChemBase编号: 315971
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-14-17(2)25(22-16)11-10-20(26)23-12-13-24(21(3,4)15-23)18-6-8-19(27-5)9-7-18/h6-9,14H,10-13,15H2,1-5H3
• InChIKey: SOZNTKSEYBTHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3483214
• LogD (pH = 7.4): 2.3649483
• Log P: 2.365163
• 摩尔折射率: 119.171 cm^3
• 极化性: 40.964275 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: 2.95
• LOG S: -4.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5