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

• ChemBase编号: 390801
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(noc1CN(Cc1n[nH]c(c1)C(C)(C)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccncc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H22N6O/c1-17(2,3)14-9-13(20-21-14)10-23(4)11-15-19-16(22-24-15)12-5-7-18-8-6-12/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: PDVICFJCUSTMSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9150305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3841279
• LogD (pH = 7.4): 2.6653862
• Log P: 2.670455
• 摩尔折射率: 104.1192 cm^3
• 极化性: 35.55585 Å^3
• 极化表面积: 83.73 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: 2.88
• LOG S: -3.03
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6