N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 627434
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2c([nH]nc2C)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H22N6O2/c1-13-18(14(2)25-24-13)12-27(3)19-10-7-16(11-22-19)21-23-20(26-29-21)15-5-8-17(28-4)9-6-15/h5-11H,12H2,1-4H3,(H,24,25)
• InChIKey: DZUXGKYXFVESEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.043196
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9050863
• LogD (pH = 7.4): 3.9883115
• Log P: 3.9894805
• 摩尔折射率: 134.2764 cm^3
• 极化性: 42.35586 Å^3
• 极化表面积: 92.96 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.49
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5