1-[(2-methylphenyl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 554315
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-14-6-3-4-8-17(14)12-24-13-18(22-23-24)19(25)21-15(2)10-16-7-5-9-20-11-16/h3-9,11,13,15H,10,12H2,1-2H3,(H,21,25)
• InChIKey: INNOSLMNPDSPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[1-(pyridin-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[1-methyl-2-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.833112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8397799
• LogD (pH = 7.4): 2.929014
• Log P: 2.9303281
• 摩尔折射率: 108.2048 cm^3
• 极化性: 36.438965 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -4.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6