5-({4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 747659
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)CC2CCCCC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)CC1CCCCC1
• InChI: InChI=1S/C20H28N6O2/c1-21-20(27)19-23-18(28-24-19)14-25-9-7-16(8-10-25)17-11-22-26(13-17)12-15-5-3-2-4-6-15/h7,11,13,15H,2-6,8-10,12,14H2,1H3,(H,21,27)
• InChIKey: YIWCYAGXEFVBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({4-[1-(cyclohexylmethyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8084937
• LogD (pH = 7.4): 2.262332
• Log P: 2.2726672
• 摩尔折射率: 120.3098 cm^3
• 极化性: 40.315704 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6