N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 317393
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c2cc(C(=O)N(Cc3cc(OCC=C)ccc3)CC)ccn2)cnnc1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1ccnc(c1)n1cnnc1)CC
• InChI: InChI=1S/C20H21N5O2/c1-3-10-27-18-7-5-6-16(11-18)13-24(4-2)20(26)17-8-9-21-19(12-17)25-14-22-23-15-25/h3,5-9,11-12,14-15H,1,4,10,13H2,2H3
• InChIKey: NEBLHQIGCCRFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1052876
• LogD (pH = 7.4): 2.105592
• Log P: 2.1055958
• 摩尔折射率: 116.2381 cm^3
• 极化性: 38.878273 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