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

• ChemBase编号: 647897
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C15H21N5O3/c1-10-15(20-23-19-10)22-8-7-16-14(21)12-9-17-18-13(12)11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,16,21)(H,17,18)
• InChIKey: XMUHOGPJPZNRNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5552235
• LogD (pH = 7.4): 1.5548328
• Log P: 1.5553411
• 摩尔折射率: 85.342 cm^3
• 极化性: 31.163635 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: 2.28
• LOG S: -3.48
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6