1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 743793
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(ncc(c1)C1=CCN(Cc2nc(on2)C2CC2)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1ncc(c1)C1=CCN(CC1)Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C22H25N5O/c1-15-3-4-16(2)20(11-15)27-13-19(12-23-27)17-7-9-26(10-8-17)14-21-24-22(28-25-21)18-5-6-18/h3-4,7,11-13,18H,5-6,8-10,14H2,1-2H3
• InChIKey: ZUJOFIXSGGPSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-(2,5-dimethylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine
• 别名: 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-[1-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1071935
• LogD (pH = 7.4): 4.419367
• Log P: 4.4252324
• 摩尔折射率: 112.4931 cm^3
• 极化性: 42.030334 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.0
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5