N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase编号: 360824
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-14-22-17(24-23-14)13-21-18(26)12-16-19(27)20-9-11-25(16)10-5-8-15-6-3-2-4-7-15/h2-8,16H,9-13H2,1H3,(H,20,27)(H,21,26)(H,22,23,24)/b8-5+
• InChIKey: ZNPJUUNDDNTUKC-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045605
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.19939359
• LogD (pH = 7.4): 0.7829831
• Log P: 0.8088904
• 摩尔折射率: 104.4275 cm^3
• 极化性: 39.083855 Å^3
• 极化表面积: 103.01 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: 5
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.7
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7