N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 654968
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c2nc(C(=O)N(Cc3c(OCC=C)cccc3)CC)ccc2)cnnc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cccc(n1)n1cnnc1)CC
• InChI: InChI=1S/C20H21N5O2/c1-3-12-27-18-10-6-5-8-16(18)13-24(4-2)20(26)17-9-7-11-19(23-17)25-14-21-22-15-25/h3,5-11,14-15H,1,4,12-13H2,2H3
• InChIKey: CXENVVKUKOBVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4913445
• LogD (pH = 7.4): 2.4914448
• Log P: 2.491446
• 摩尔折射率: 115.8661 cm^3
• 极化性: 38.88356 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.12
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8