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

• ChemBase编号: 606927
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C15H21N5O3S/c1-3-13(11-4-6-12(7-5-11)24(2,22)23)17-15(21)14-10-20(9-8-16)19-18-14/h4-7,10,13H,3,8-9,16H2,1-2H3,(H,17,21)
• InChIKey: IBCDFNBQYQBWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[1-(4-methanesulfonylphenyl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.758157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8126714
• LogD (pH = 7.4): -1.9845917
• Log P: 0.187292
• 摩尔折射率: 102.4303 cm^3
• 极化性: 35.384933 Å^3
• 极化表面积: 119.97 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: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.16
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 7