4-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 329661
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(onc1C)C)CN1CC=C(c2cn(nc2)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(=CC1)c1cnn(c1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H22N4O3/c1-14-19(15(2)28-23-14)12-24-7-5-16(6-8-24)17-10-22-25(11-17)18-3-4-20-21(9-18)27-13-26-20/h3-5,9-11H,6-8,12-13H2,1-2H3
• InChIKey: TXBUJNFSBBEXSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)pyrazol-4-yl]-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-1-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30155173
• LogD (pH = 7.4): 2.0058641
• Log P: 2.4794219
• 摩尔折射率: 107.3941 cm^3
• 极化性: 40.646214 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.32
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4