1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 516769
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-15(2)21-24(16(14)3)13-19(25)22-8-10-23(11-9-22)20(26)17-6-5-7-18(12-17)27-4/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: KYZRMPSDTRDTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-(3-methoxybenzoyl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1321206
• LogD (pH = 7.4): 1.1343403
• Log P: 1.1343687
• 摩尔折射率: 114.899 cm^3
• 极化性: 38.91987 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.41
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4