5-[(2E)-but-2-en-1-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 448247
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N(Cc1cn(nc1)c1c(C)cccc1)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C19H21N5O2/c1-4-5-10-17-21-22-18(26-17)19(25)23(3)12-15-11-20-24(13-15)16-9-7-6-8-14(16)2/h4-9,11,13H,10,12H2,1-3H3/b5-4+
• InChIKey: UJDDTVCDVNBWFH-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3047209
• LogD (pH = 7.4): 2.3047516
• Log P: 2.304752
• 摩尔折射率: 102.7343 cm^3
• 极化性: 37.523304 Å^3
• 极化表面积: 77.05 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: 2.65
• LOG S: -4.03
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6