[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 441458
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c(cc([nH]1)CN(Cc1cc(OCc2ncccc2)ccc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H28N4O/c1-22(2,3)21-13-19(24-25-21)15-26(4)14-17-8-7-10-20(12-17)27-16-18-9-5-6-11-23-18/h5-13H,14-16H2,1-4H3,(H,24,25)
• InChIKey: VOXTVHZNXLQZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: [(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[3-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4579046
• LogD (pH = 7.4): 3.9884584
• Log P: 4.2248087
• 摩尔折射率: 109.4688 cm^3
• 极化性: 42.287758 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.71
• LOG S: -2.72
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8