2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 837498
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1cnn(c1)CCCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCn1ncnc1)C
• InChI: InChI=1S/C16H23N5O/c1-13-5-7-14(8-6-13)15(20(2)3)16(22)18-9-4-10-21-12-17-11-19-21/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: KHZHISKWZDOWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.272114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7382667
• LogD (pH = 7.4): 0.84656084
• Log P: 1.137758
• 摩尔折射率: 99.2226 cm^3
• 极化性: 33.233074 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7