3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 637291
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CCc2c([nH]nc2C)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O3/c1-14-16(15(2)22-21-14)8-9-19(25)23-10-12-24(13-11-23)20(26)17-6-4-5-7-18(17)27-3/h4-7H,8-13H2,1-3H3,(H,21,22)
• InChIKey: VEIREVFIXWLMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0981781
• LogD (pH = 7.4): 1.1015615
• Log P: 1.1016048
• 摩尔折射率: 104.4658 cm^3
• 极化性: 38.99699 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5