1-(cyclohexylmethyl)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396720
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C23H28N4O2/c1-16(18-8-9-20-13-21(29-2)11-10-19(20)12-18)24-23(28)22-15-27(26-25-22)14-17-6-4-3-5-7-17/h8-13,15-17H,3-7,14H2,1-2H3,(H,24,28)
• InChIKey: MUYLHYUZYRKGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[1-(6-methoxy-2-naphthyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.813348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5675335
• LogD (pH = 7.4): 4.5675187
• Log P: 4.5675335
• 摩尔折射率: 124.6113 cm^3
• 极化性: 44.479286 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 4.74
• LOG S: -6.25
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5