1-(2-aminoethyl)-N-[1-(2,4-dimethylphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 723141
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1c(cc(cc1)C)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc(cc1C)C)C
• InChI: InChI=1S/C15H21N5O/c1-10-4-5-13(11(2)8-10)12(3)17-15(21)14-9-20(7-6-16)19-18-14/h4-5,8-9,12H,6-7,16H2,1-3H3,(H,17,21)
• InChIKey: VJEUBSBHDNSMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[1-(2,4-dimethylphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[1-(2,4-dimethylphenyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[1-(2,4-dimethylphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.849724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1486658
• LogD (pH = 7.4): -0.3206501
• Log P: 1.8513038
• 摩尔折射率: 93.9851 cm^3
• 极化性: 31.038181 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.18
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5