({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 635420
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H20ClN5O/c1-26(14-16-6-4-8-18(12-16)27-11-5-10-23-27)15-21-24-20(25-28-21)13-17-7-2-3-9-19(17)22/h2-12H,13-15H2,1H3
• InChIKey: QSYLBTQPEFMDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2928016
• LogD (pH = 7.4): 4.4195232
• Log P: 4.4944525
• 摩尔折射率: 111.6692 cm^3
• 极化性: 42.369617 Å^3
• 极化表面积: 59.98 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: 3.7
• LOG S: -4.19
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7