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

• ChemBase编号: 558909
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-15-6-2-3-7-16(15)13-24-14-18(22-23-24)19(25)21-10-5-11-26-17-8-4-9-20-12-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,21,25)
• InChIKey: TUMDMDMHPXYJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.13477
• LogD (pH = 7.4): 2.2036374
• Log P: 2.2046282
• 摩尔折射率: 109.836 cm^3
• 极化性: 37.12945 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.45
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8