N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456524
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1nonc1C
• InChI: InChI=1S/C19H18N6O2/c1-13-17(22-27-21-13)11-24(2)19(26)18-12-25(23-20-18)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,12H,10-11H2,1-2H3
• InChIKey: PPSXSUYTIHAGBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.944183
• LogD (pH = 7.4): 1.9441831
• Log P: 1.9441831
• 摩尔折射率: 111.9335 cm^3
• 极化性: 38.11272 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.26
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5