N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 492765
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N2CCC(Cn3nccc3)CC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-2-18-23-19(28-24-18)16-6-3-4-7-17(16)22-20(27)25-12-8-15(9-13-25)14-26-11-5-10-21-26/h3-7,10-11,15H,2,8-9,12-14H2,1H3,(H,22,27)
• InChIKey: XNSNLWXXZBLLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.999719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1356425
• LogD (pH = 7.4): 3.1357658
• Log P: 3.1357782
• 摩尔折射率: 129.6025 cm^3
• 极化性: 40.153473 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.54
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5