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

• ChemBase编号: 705113
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C13H18N6O/c1-9-4-3-6-15-12(9)10(2)16-13(20)11-8-19(7-5-14)18-17-11/h3-4,6,8,10H,5,7,14H2,1-2H3,(H,16,20)/t10-/m0/s1
• InChIKey: KUPNUUZVPLSWJI-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.714154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.694032
• LogD (pH = 7.4): -1.8186135
• Log P: 0.3538711
• 摩尔折射率: 86.3399 cm^3
• 极化性: 28.397974 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -0.42
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5