N-ethyl-2-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 696311
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(c(ccn1)CN1CCN(CC(=O)NCC)CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-2-19-18(24)15-22-12-10-21(11-13-22)14-17-8-9-20-23(17)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,19,24)
• InChIKey: XOEIXTQPXLADJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.437035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41341117
• LogD (pH = 7.4): 0.89497095
• Log P: 1.0191065
• 摩尔折射率: 96.4421 cm^3
• 极化性: 37.516426 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.5
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6