methyl({1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)(propan-2-yl)amine

• ChemBase编号: 683351
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(n(ncn1)Cc1cc(ccc1)C)CN(C(C)C)C
• Canonical SMILES: CN(C(C)C)Cc1ncnn1Cc1cccc(c1)C
• InChI: InChI=1S/C15H22N4/c1-12(2)18(4)10-15-16-11-17-19(15)9-14-7-5-6-13(3)8-14/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: VIZXGGDRUFZCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)(propan-2-yl)amine
• IUPAC传统名: isopropyl(methyl)({2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N-methyl-N-{[1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2631844
• LogD (pH = 7.4): 2.6041749
• Log P: 2.740427
• 摩尔折射率: 90.8264 cm^3
• 极化性: 30.114124 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.25
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5