1-(naphthalen-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 467720
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C18H17N7OS/c26-18(19-8-9-27-17-10-20-23-22-17)16-12-25(24-21-16)11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,10,12H,8-9,11H2,(H,19,26)(H,20,22,23)
• InChIKey: MFXISANZXHTAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3735542
• LogD (pH = 7.4): 2.1576242
• Log P: 2.3771982
• 摩尔折射率: 116.3331 cm^3
• 极化性: 40.22392 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.47
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7