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

• ChemBase编号: 575142
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C18H18ClN5O/c1-2-23(11-14-7-9-20-10-8-14)18(25)17-13-24(22-21-17)12-15-5-3-4-6-16(15)19/h3-10,13H,2,11-12H2,1H3
• InChIKey: WOAVHFZHTSSWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-ethyl-N-(4-pyridinylmethyl)-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): 2.7865984
• LogD (pH = 7.4): 2.8945796
• Log P: 2.8961992
• 摩尔折射率: 108.4399 cm^3
• 极化性: 36.56044 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5