[(3-benzyl-1H-1,2,4-triazol-5-yl)(3-methylphenyl)methyl]dimethylamine

• ChemBase编号: 597819
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(c1[nH]nc(n1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C19H22N4/c1-14-8-7-11-16(12-14)18(23(2)3)19-20-17(21-22-19)13-15-9-5-4-6-10-15/h4-12,18H,13H2,1-3H3,(H,20,21,22)
• InChIKey: FFZRSRPWOUBOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-benzyl-1H-1,2,4-triazol-5-yl)(3-methylphenyl)methyl]dimethylamine
• IUPAC传统名: [(5-benzyl-2H-1,2,4-triazol-3-yl)(3-methylphenyl)methyl]dimethylamine
• 别名: 1-(3-benzyl-1H-1,2,4-triazol-5-yl)-N,N-dimethyl-1-(3-methylphenyl)methanamine

理论计算性质

JChem

• Acid pKa: 8.804264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.572948
• LogD (pH = 7.4): 4.403307
• Log P: 4.454413
• 摩尔折射率: 95.5346 cm^3
• 极化性: 36.04227 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.24
• LOG S: -3.19
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5