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

• ChemBase编号: 631791
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1nnc(o1)C
• InChI: InChI=1S/C17H21N5O/c1-11-5-6-14(7-12(11)2)17-15(8-18-21-17)9-22(4)10-16-20-19-13(3)23-16/h5-8H,9-10H2,1-4H3,(H,18,21)
• InChIKey: YZYGIUGRPJZSQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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): 1.1427995
• LogD (pH = 7.4): 2.1296523
• Log P: 2.1808891
• 摩尔折射率: 92.4406 cm^3
• 极化性: 35.12334 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.74
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5