N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 438577
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H21N5O3/c25-17-12-15(22-24(17)14-8-2-1-3-9-14)18(26)20-11-10-16-21-19(27-23-16)13-6-4-5-7-13/h1-3,8-9,12-13,22H,4-7,10-11H2,(H,20,26)
• InChIKey: NFWXCGGVFKYZBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0560617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8346505
• LogD (pH = 7.4): 1.0448362
• Log P: 2.3621185
• 摩尔折射率: 110.8208 cm^3
• 极化性: 37.10313 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 6