3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 367379
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1c(C)cccc1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)C(Cn1nc(nc1C)C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H26N4O/c1-6-11-22(13-18-10-8-7-9-14(18)2)19(24)15(3)12-23-17(5)20-16(4)21-23/h6-10,15H,1,11-13H2,2-5H3
• InChIKey: MHPMJQBBBBZZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[(2-methylphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methyl-N-(2-methylbenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.279597
• LogD (pH = 7.4): 3.2805254
• Log P: 3.2805371
• 摩尔折射率: 108.9912 cm^3
• 极化性: 36.833706 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7