3-cyclohexyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 651515
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H25N5O3/c24-17(13-11-20-22-16(13)12-5-2-1-3-6-12)19-9-8-15-21-18(26-23-15)14-7-4-10-25-14/h11-12,14H,1-10H2,(H,19,24)(H,20,22)
• InChIKey: RYBXLSJTEFMROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.339085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2057834
• LogD (pH = 7.4): 2.2054045
• Log P: 2.205901
• 摩尔折射率: 97.1334 cm^3
• 极化性: 36.01379 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6