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

• ChemBase编号: 524553
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N6O2/c26-19(14-12-22-24-17(14)13-6-2-1-3-7-13)21-11-9-16-23-18(25-27-16)15-8-4-5-10-20-15/h4-5,8,10,12-13H,1-3,6-7,9,11H2,(H,21,26)(H,22,24)
• InChIKey: BWWKJNMIISUDNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.338998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8822536
• LogD (pH = 7.4): 2.8818746
• Log P: 2.8823712
• 摩尔折射率: 111.6515 cm^3
• 极化性: 38.020153 Å^3
• 极化表面积: 109.59 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: 2.78
• LOG S: -4.25
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6