N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 651200
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1nn2c(n1)nccc2)CC
• InChI: InChI=1S/C18H19N5O2/c1-3-11-25-15-8-5-7-14(12-15)13-22(4-2)17(24)16-20-18-19-9-6-10-23(18)21-16/h3,5-10,12H,1,4,11,13H2,2H3
• InChIKey: GBBQWFGLSRWZFM-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}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.947654
• LogD (pH = 7.4): 2.947654
• Log P: 2.947654
• 摩尔折射率: 107.1247 cm^3
• 极化性: 35.449413 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.42
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7