1-benzyl-N,5-dimethyl-N-[1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 787032
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1C)Cc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-14(17-10-7-11-20-12-17)23(3)19(25)18-15(2)24(22-21-18)13-16-8-5-4-6-9-16/h4-12,14H,13H2,1-3H3
• InChIKey: LAOBHFKQNOVSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,5-dimethyl-N-[1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N,5-dimethyl-N-[1-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-benzyl-N,5-dimethyl-N-(1-pyridin-3-ylethyl)-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): 2.4826226
• LogD (pH = 7.4): 2.550526
• Log P: 2.551483
• 摩尔折射率: 108.455 cm^3
• 极化性: 36.43507 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -0.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5