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

• ChemBase编号: 767851
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H19N5O3/c24-15-8-4-3-7-12(15)13-9-14(22-21-13)17(25)19-10-16-20-18(26-23-16)11-5-1-2-6-11/h3-4,7-9,11,24H,1-2,5-6,10H2,(H,19,25)(H,21,22)
• InChIKey: OXGODOYTBSHXDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81321
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.713965
• LogD (pH = 7.4): 2.697891
• Log P: 2.7141826
• 摩尔折射率: 96.1244 cm^3
• 极化性: 36.497967 Å^3
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.49
• LOG S: -1.61
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 5