1-(2-aminoethyl)-N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 680895
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nnn(c1)CCN)C(=O)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-5-6-15(11-14(13)2)24-10-4-8-21(3)17(23)16-12-22(9-7-18)20-19-16/h5-6,11-12H,4,7-10,18H2,1-3H3
• InChIKey: VASNUKDXKQKNSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.362055
• LogD (pH = 7.4): -0.5343101
• Log P: 1.6379411
• 摩尔折射率: 105.268 cm^3
• 极化性: 35.409725 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 8