4-(4-methoxybutyl)-N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase编号: 759316
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C21H31N5O2/c1-18(19-8-4-3-5-9-19)26-20(10-11-22-26)23-21(27)25-15-13-24(14-16-25)12-6-7-17-28-2/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,23,27)
• InChIKey: AYZQCNOGBURQNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxybutyl)-N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxybutyl)-N-[2-(1-phenylethyl)pyrazol-3-yl]piperazine-1-carboxamide
• 别名: 4-(4-methoxybutyl)-N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1757965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37742317
• LogD (pH = 7.4): 2.011256
• Log P: 2.3604286
• 摩尔折射率: 123.1828 cm^3
• 极化性: 42.57113 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8