4-(2-methoxyethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 501262
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H23N5O2/c1-24-14-13-20-9-11-21(12-10-20)17(23)19-15-3-5-16(6-4-15)22-8-2-7-18-22/h2-8H,9-14H2,1H3,(H,19,23)
• InChIKey: GYUBLFYAVQNGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(2-methoxyethyl)-N-[4-(pyrazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-methoxyethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.596964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22213101
• LogD (pH = 7.4): 1.0865021
• Log P: 1.2107253
• 摩尔折射率: 94.8464 cm^3
• 极化性: 35.957382 Å^3
• 极化表面积: 62.63 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: 0.44
• LOG S: -1.98
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5