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

• ChemBase编号: 602447
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCc1nccn1C
• InChI: InChI=1S/C19H18N6O/c1-24-10-9-20-18(24)11-21-19(26)17-13-25(23-22-17)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-10,13H,11-12H2,1H3,(H,21,26)
• InChIKey: BKUCWGYFPODNMJ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 11.636317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5453475
• LogD (pH = 7.4): 2.0792708
• Log P: 2.0971923
• 摩尔折射率: 109.7754 cm^3
• 极化性: 37.963844 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.47
• LOG S: -4.8
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5