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

• ChemBase编号: 678758
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(n(nc1c1ccncc1)Cc1cc(ccc1)C)CC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)Cc1nc(nn1Cc1cccc(c1)C)c1ccncc1)C
• InChI: InChI=1S/C22H28N6/c1-17-5-4-6-18(13-17)15-28-21(14-20-16-26(2)11-12-27(20)3)24-22(25-28)19-7-9-23-10-8-19/h4-10,13,20H,11-12,14-16H2,1-3H3
• InChIKey: NNNLERQAHLBBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48344773
• LogD (pH = 7.4): 2.277117
• Log P: 3.1975758
• 摩尔折射率: 135.3329 cm^3
• 极化性: 43.912964 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5