[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 819727
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1ccc(OCc2ncccc2)cc1)C
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1ccc(cc1)OCc1ccccn1)C
• InChI: InChI=1S/C21H26N4O/c1-4-25-17(2)19(13-23-25)15-24(3)14-18-8-10-21(11-9-18)26-16-20-7-5-6-12-22-20/h5-13H,4,14-16H2,1-3H3
• InChIKey: SLZFTELGLTXUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl](methyl){[4-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: 1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69425476
• LogD (pH = 7.4): 2.448662
• Log P: 3.0539463
• 摩尔折射率: 116.4117 cm^3
• 极化性: 40.362095 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.87
• LOG S: -1.9
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8