N-cyclohexyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 323244
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: C(=O)(c1[nH]nnc1)N(Cc1cscc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cscc1)c1cnn[nH]1
• InChI: InChI=1S/C14H18N4OS/c19-14(13-8-15-17-16-13)18(9-11-6-7-20-10-11)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H,15,16,17)
• InChIKey: OWQWKUUZXVTGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(thiophen-3-ylmethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-N-(3-thienylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.123367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3285213
• LogD (pH = 7.4): 1.284743
• Log P: 2.4187331
• 摩尔折射率: 79.5843 cm^3
• 极化性: 29.544283 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4