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

• ChemBase编号: 686354
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-26(23(28)22-17-27(25-24-22)19-8-4-2-5-9-19)16-18-12-14-21(15-13-18)29-20-10-6-3-7-11-20/h3,6-7,10-15,17,19H,2,4-5,8-9,16H2,1H3
• InChIKey: ZWSXZDRNWWBWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-(4-phenoxybenzyl)-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): 4.7281036
• LogD (pH = 7.4): 4.7281036
• Log P: 4.7281036
• 摩尔折射率: 123.6858 cm^3
• 极化性: 42.942604 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6