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

• ChemBase编号: 832383
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1cnn(c1)CCC(=O)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CCn1cncn1)C(C)C
• InChI: InChI=1S/C16H22N4O/c1-13(2)20(10-15-6-4-5-14(3)9-15)16(21)7-8-19-12-17-11-18-19/h4-6,9,11-13H,7-8,10H2,1-3H3
• InChIKey: VILHAEVHXDORED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0810263
• LogD (pH = 7.4): 2.0812662
• Log P: 2.0812693
• 摩尔折射率: 95.3563 cm^3
• 极化性: 31.707348 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6