1-(2-aminoethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 589835
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nnn(c1)CCN)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C15H21N5OS/c1-12-4-2-3-5-13(12)11-22-9-7-17-15(21)14-10-20(8-6-16)19-18-14/h2-5,10H,6-9,11,16H2,1H3,(H,17,21)
• InChIKey: CBNDWYCHIUYYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{2-[(2-methylbenzyl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.723148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3900621
• LogD (pH = 7.4): -0.56195366
• Log P: 1.6098986
• 摩尔折射率: 101.7002 cm^3
• 极化性: 34.181904 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 8