1-(2-aminoethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 660433
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nnn(c1)CCN)C(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(=O)c1cn(nn1)CCN)C(Cc1cc(C)ccn1)C
• InChI: InChI=1S/C15H22N6O/c1-11-4-6-17-13(8-11)9-12(2)20(3)15(22)14-10-21(7-5-16)19-18-14/h4,6,8,10,12H,5,7,9,16H2,1-3H3
• InChIKey: JRGXHAHDJJQCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-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): -2.5348852
• LogD (pH = 7.4): -1.5130789
• Log P: 0.6623707
• 摩尔折射率: 95.8609 cm^3
• 极化性: 32.069576 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -0.36
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6