N-(1-methoxybutan-2-yl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 556978
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1nnn(c1)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C19H22N4O2/c1-3-16(13-25-2)20-19(24)18-12-23(22-21-18)11-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,12,16H,3,11,13H2,1-2H3,(H,20,24)
• InChIKey: PZCDYGVKXWGORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.804879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0864682
• LogD (pH = 7.4): 3.0864534
• Log P: 3.0864685
• 摩尔折射率: 107.9706 cm^3
• 极化性: 37.856586 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5