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

• ChemBase编号: 537645
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-19(16(2)23(3)22-15)9-10-20(26)24-11-13-25(14-12-24)21(27)17-5-7-18(28-4)8-6-17/h5-8H,9-14H2,1-4H3
• InChIKey: UHBPNXBPDVIDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[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): 1.2227606
• LogD (pH = 7.4): 1.225249
• Log P: 1.2252809
• 摩尔折射率: 119.6818 cm^3
• 极化性: 40.75191 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.35
• LOG S: -3.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5