2-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)-N-methylacetamide

• ChemBase编号: 580892
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(CC(=O)NC)C)OC
• Canonical SMILES: CNC(=O)CN(Cc1ccc(c(c1)Cn1cccn1)OC)C
• InChI: InChI=1S/C16H22N4O2/c1-17-16(21)12-19(2)10-13-5-6-15(22-3)14(9-13)11-20-8-4-7-18-20/h4-9H,10-12H2,1-3H3,(H,17,21)
• InChIKey: QCLRCRGGKXMLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)-N-methylacetamide
• IUPAC传统名: 2-({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}(methyl)amino)-N-methylacetamide
• 别名: N~2~-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.237947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8467075
• LogD (pH = 7.4): 0.61141187
• Log P: 0.80402124
• 摩尔折射率: 97.3834 cm^3
• 极化性: 32.94751 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.94
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7