{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 861031
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cc1ccc(c(c1)CN(Cc1cocn1)Cc1cocn1)n1cccn1
• InChI: InChI=1S/C19H19N5O2/c1-15-3-4-19(24-6-2-5-22-24)16(7-15)8-23(9-17-11-25-13-20-17)10-18-12-26-14-21-18/h2-7,11-14H,8-10H2,1H3
• InChIKey: LAOWPGSXWYMJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: {[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8754262
• LogD (pH = 7.4): 2.0075812
• Log P: 2.0095553
• 摩尔折射率: 97.6032 cm^3
• 极化性: 37.355827 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 7