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

• ChemBase编号: 469061
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc(C)ccc1C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-9-10-16(2)19(11-15)21-18(12-23-25-21)13-27(3)14-20-24-26-22(28-20)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,23,25)
• InChIKey: PDPVDELWCPZIHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5419881
• LogD (pH = 7.4): 3.9275606
• Log P: 4.0825944
• 摩尔折射率: 123.1015 cm^3
• 极化性: 43.682533 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.95
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6