3-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 467530
• 分子式: C22H19N5O3
• 平均质量: 401.41796
• 单一同位素质量: 401.14878949
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H19N5O3/c1-2-12-27(14-20-23-21(26-30-20)15-8-4-3-5-9-15)22(29)18-13-17(24-25-18)16-10-6-7-11-19(16)28/h2-11,13,28H,1,12,14H2,(H,24,25)
• InChIKey: SKPIDDPUDLIVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2H-pyrazole-3-carboxamide
• 别名: N-allyl-3-(2-hydroxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.798011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9680567
• LogD (pH = 7.4): 3.951425
• Log P: 3.9682813
• 摩尔折射率: 124.3693 cm^3
• 极化性: 43.63563 Å^3
• 极化表面积: 108.14 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: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.9
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 7