1-cyclohexyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 347349
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1ccc(o1)C
• InChI: InChI=1S/C16H22N4O2/c1-12-8-9-14(22-12)10-19(2)16(21)15-11-20(18-17-15)13-6-4-3-5-7-13/h8-9,11,13H,3-7,10H2,1-2H3
• InChIKey: PDQXGTQDYSBSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[(5-methyl-2-furyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4876242
• LogD (pH = 7.4): 2.4876244
• Log P: 2.4876244
• 摩尔折射率: 94.9856 cm^3
• 极化性: 31.282158 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4