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

• ChemBase编号: 469929
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)c2c(C)cccc2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H22N6O2/c1-14-5-3-4-6-17(14)26-12-16(11-22-26)15-7-9-25(10-8-15)13-18-23-19(24-28-18)20(27)21-2/h3-7,11-12H,8-10,13H2,1-2H3,(H,21,27)
• InChIKey: ICUGIFODCIUFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]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): 1.9584554
• LogD (pH = 7.4): 2.399988
• Log P: 2.409873
• 摩尔折射率: 109.0643 cm^3
• 极化性: 40.243 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5