N-methyl-1-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 356247
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1nccs1
• InChI: InChI=1S/C19H17N5OS/c1-23(13-18-20-9-10-26-18)19(25)17-12-24(22-21-17)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-10,12H,11,13H2,1H3
• InChIKey: NNQKQPORQMDFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(1-naphthylmethyl)-N-(1,3-thiazol-2-ylmethyl)-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): 2.8742614
• LogD (pH = 7.4): 2.8744526
• Log P: 2.874455
• 摩尔折射率: 112.029 cm^3
• 极化性: 39.00511 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.34
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5