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

• ChemBase编号: 776419
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(noc1CN(Cc1c(n[nH]c1)c1cc(c(cc1)C)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-9-10-18(11-16(15)2)21-19(12-23-25-21)13-27(3)14-20-24-22(26-28-20)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,23,25)
• InChIKey: XHWXMGSEBCTCTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8793073
• LogD (pH = 7.4): 5.1969175
• Log P: 5.324005
• 摩尔折射率: 123.1015 cm^3
• 极化性: 43.679924 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -3.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6