1-(1H-1,2,4-triazole-3-carbonyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 446571
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c1(C(=O)N2CCN(Cc3c(cc(cc3OC)OC)OC)CC2)nc[nH]n1
• Canonical SMILES: COc1cc(OC)cc(c1CN1CCN(CC1)C(=O)c1n[nH]cn1)OC
• InChI: InChI=1S/C17H23N5O4/c1-24-12-8-14(25-2)13(15(9-12)26-3)10-21-4-6-22(7-5-21)17(23)16-18-11-19-20-16/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20)
• InChIKey: QTJFCAGXXCXXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,4-triazole-3-carbonyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(1H-1,2,4-triazole-3-carbonyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(1H-1,2,4-triazol-3-ylcarbonyl)-4-(2,4,6-trimethoxybenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226897
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.25885466
• LogD (pH = 7.4): 0.4562092
• Log P: 0.5198681
• 摩尔折射率: 97.5045 cm^3
• 极化性: 36.3242 Å^3
• 极化表面积: 92.81 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: 1
• Log P: -0.75
• LOG S: -2.5
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 6