1-(naphthalen-1-ylmethyl)-N,N-bis(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 373990
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)CC=C
• InChI: InChI=1S/C20H20N4O/c1-3-12-23(13-4-2)20(25)19-15-24(22-21-19)14-17-10-7-9-16-8-5-6-11-18(16)17/h3-11,15H,1-2,12-14H2
• InChIKey: YWWGJESAVPDPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N,N-bis(prop-2-en-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N,N-bis(prop-2-en-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diallyl-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8805223
• LogD (pH = 7.4): 3.8805223
• Log P: 3.8805223
• 摩尔折射率: 111.2064 cm^3
• 极化性: 38.551907 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7