1-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-(3-methylphenyl)piperazine

• ChemBase编号: 656748
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1c(n(nc1Cn1ncnc1)CC)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: CCn1nc(nc1CN1CCN(CC1)c1cccc(c1)C)Cn1cncn1
• InChI: InChI=1S/C19H26N8/c1-3-27-19(22-18(23-27)12-26-15-20-14-21-26)13-24-7-9-25(10-8-24)17-6-4-5-16(2)11-17/h4-6,11,14-15H,3,7-10,12-13H2,1-2H3
• InChIKey: HRZXZTXSSZDILF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6749368
• LogD (pH = 7.4): 2.2139485
• Log P: 2.2277865
• 摩尔折射率: 130.5444 cm^3
• 极化性: 39.6436 Å^3
• 极化表面积: 67.9 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.26
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 6