1-(cyclohexylmethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 414181
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(12-16-9-6-10-17(11-16)25-2)19(24)18-14-23(21-20-18)13-15-7-4-3-5-8-15/h6,9-11,14-15H,3-5,7-8,12-13H2,1-2H3
• InChIKey: UOTIBTKFXBWMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[(3-methoxyphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(3-methoxybenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3851578
• LogD (pH = 7.4): 3.3851578
• Log P: 3.3851578
• 摩尔折射率: 108.639 cm^3
• 极化性: 36.981865 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: 3.15
• LOG S: -3.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5