2-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-methylacetamide

• ChemBase编号: 511626
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: c1(c([nH]nc1C)C)CN1CCN(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CN1CCN(CC1)Cc1c(C)[nH]nc1C
• InChI: InChI=1S/C13H23N5O/c1-10-12(11(2)16-15-10)8-17-4-6-18(7-5-17)9-13(19)14-3/h4-9H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: RBEOKLKEKIWNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-methylacetamide
• 别名: 2-{4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.834119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5285342
• LogD (pH = 7.4): -0.9720399
• Log P: -0.7084056
• 摩尔折射率: 76.8829 cm^3
• 极化性: 28.926771 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.15
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4