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

• ChemBase编号: 773697
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1)C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)21-22-18(14)7-8-19(25)23-9-11-24(12-10-23)20(26)16-5-4-6-17(13-16)27-3/h4-6,13H,7-12H2,1-3H3,(H,21,22)
• InChIKey: GHMGFPLUJBUWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.357333
• LogD (pH = 7.4): 1.357569
• Log P: 1.3575721
• 摩尔折射率: 104.4917 cm^3
• 极化性: 38.997875 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: 1.54
• LOG S: -3.22
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5