1-methyl-4-[(5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 790809
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c2nc(no2)CN2CCN(CC2)C)nnn(c1)C/C=C/c1ccccc1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-24-10-12-25(13-11-24)15-18-20-19(27-22-18)17-14-26(23-21-17)9-5-8-16-6-3-2-4-7-16/h2-8,14H,9-13,15H2,1H3/b8-5+
• InChIKey: UDJAZEPLVQWIIN-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(5-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-methyl-4-[(5-{1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5992998
• LogD (pH = 7.4): 2.2935948
• Log P: 2.7344465
• 摩尔折射率: 127.6988 cm^3
• 极化性: 39.996716 Å^3
• 极化表面积: 76.11 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: 7
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.04
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6