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

• ChemBase编号: 550815
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N(Cc2n[nH]c(c2)C)C)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H22N6O2/c1-14-10-17(25-24-14)13-27(2)20-9-6-16(12-22-20)21-23-19(26-29-21)11-15-4-7-18(28-3)8-5-15/h4-10,12H,11,13H2,1-3H3,(H,24,25)
• InChIKey: XCXHPDUILMADSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.483135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8310199
• LogD (pH = 7.4): 3.9095378
• Log P: 3.910641
• 摩尔折射率: 123.0979 cm^3
• 极化性: 41.676476 Å^3
• 极化表面积: 92.96 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: 1
• Log P: 3.08
• LOG S: -5.89
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 6