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

• ChemBase编号: 750374
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H21N5O3/c25-14-7-5-12(6-8-14)15-11-16(23-22-15)18(26)20-10-9-17-21-19(27-24-17)13-3-1-2-4-13/h5-8,11,13,25H,1-4,9-10H2,(H,20,26)(H,22,23)
• InChIKey: NMKOAGAQCRHNPO-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]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149937
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9048448
• LogD (pH = 7.4): 2.8974016
• Log P: 2.904963
• 摩尔折射率: 100.8238 cm^3
• 极化性: 38.32784 Å^3
• 极化表面积: 116.93 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: 6
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.08
• 极化表面积: 116.93 Å^2
• 可自由旋转的化学键: 6