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

• ChemBase编号: 479715
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C20H20N6O/c1-24-11-10-21-19(24)14-25(2)20(27)18-13-26(23-22-18)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,13H,12,14H2,1-2H3
• InChIKey: LOAFAVSWLUSKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-naphthylmethyl)-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): 1.7721554
• LogD (pH = 7.4): 2.303198
• Log P: 2.3208683
• 摩尔折射率: 114.6721 cm^3
• 极化性: 39.80643 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.44
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5