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

• ChemBase编号: 839329
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(no1)c1nccnc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1onc(n1)c1nccnc1)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)24(9-14-12(3)21-23(5)13(14)4)10-16-20-17(22-25-16)15-8-18-6-7-19-15/h6-8,11H,9-10H2,1-5H3
• InChIKey: ZXOUMNKBYVACTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11184649
• LogD (pH = 7.4): 1.2205685
• Log P: 1.3530208
• 摩尔折射率: 117.6937 cm^3
• 极化性: 36.368683 Å^3
• 极化表面积: 85.76 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: 8
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.39
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5