4-(4-acetylphenyl)-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 314081
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(NC(=O)N2CCN(c3ccc(C(=O)C)cc3)CC2)n(nc(c1)C)CCC
• Canonical SMILES: CCCn1nc(cc1NC(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-4-9-25-19(14-15(2)22-25)21-20(27)24-12-10-23(11-13-24)18-7-5-17(6-8-18)16(3)26/h5-8,14H,4,9-13H2,1-3H3,(H,21,27)
• InChIKey: WOKFPUXLSWFOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetylphenyl)-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-acetylphenyl)-N-(5-methyl-2-propylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(4-acetylphenyl)-N-(3-methyl-1-propyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.220982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1478624
• LogD (pH = 7.4): 2.148493
• Log P: 2.1485016
• 摩尔折射率: 118.3633 cm^3
• 极化性: 39.632263 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5