1-{[4-(1-benzyl-3-ethyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}-4-methylpiperazine

• ChemBase编号: 693118
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(c(nc(n1)CC)c1ccc(CN2CCN(CC2)C)cc1)Cc1ccccc1
• Canonical SMILES: CCc1nn(c(n1)c1ccc(cc1)CN1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C23H29N5/c1-3-22-24-23(28(25-22)18-19-7-5-4-6-8-19)21-11-9-20(10-12-21)17-27-15-13-26(2)14-16-27/h4-12H,3,13-18H2,1-2H3
• InChIKey: WTZBFKLXDZVKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(1-benzyl-3-ethyl-1H-1,2,4-triazol-5-yl)phenyl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[4-(2-benzyl-5-ethyl-1,2,4-triazol-3-yl)phenyl]methyl}-4-methylpiperazine
• 别名: 1-[4-(1-benzyl-3-ethyl-1H-1,2,4-triazol-5-yl)benzyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4682387
• LogD (pH = 7.4): 3.249706
• Log P: 4.3706326
• 摩尔折射率: 137.6938 cm^3
• 极化性: 44.90376 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.35
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6