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

• ChemBase编号: 688504
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(cnnc1)CCCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCn1cnnc1)C
• InChI: InChI=1S/C16H23N5O/c1-13-7-4-5-8-14(13)15(20(2)3)16(22)17-9-6-10-21-11-18-19-12-21/h4-5,7-8,11-12,15H,6,9-10H2,1-3H3,(H,17,22)
• InChIKey: WVSLSFUNIGKNGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.35125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3584056
• LogD (pH = 7.4): 0.23787846
• Log P: 0.541172
• 摩尔折射率: 89.2128 cm^3
• 极化性: 33.242237 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: 0.9
• LOG S: -2.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7