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

• ChemBase编号: 681411
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C18H18ClN5O2/c19-15-6-4-14(5-7-15)12-24-13-17(22-23-24)18(25)21-9-2-10-26-16-3-1-8-20-11-16/h1,3-8,11,13H,2,9-10,12H2,(H,21,25)
• InChIKey: JPRJOBVAZUYJOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2253933
• LogD (pH = 7.4): 2.2942607
• Log P: 2.2952514
• 摩尔折射率: 109.5996 cm^3
• 极化性: 37.265156 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: 2.58
• LOG S: -5.07
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8