2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 421355
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-15-22-24(16-7-3-2-4-8-16)19(26)23(15)14-18(25)21-11-6-12-27-17-9-5-10-20-13-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,21,25)
• InChIKey: UYQMREBOHNXQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.906596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85664797
• LogD (pH = 7.4): 0.9255334
• Log P: 0.92650586
• 摩尔折射率: 98.8008 cm^3
• 极化性: 37.991688 Å^3
• 极化表面积: 87.13 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: 1
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 8