4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 721804
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1ccc(cc1c1n[nH]cc1CN1CC(C1)N1CCOCC1)C
• InChI: InChI=1S/C19H26N4O/c1-14-3-4-15(2)18(9-14)19-16(10-20-21-19)11-22-12-17(13-22)23-5-7-24-8-6-23/h3-4,9-10,17H,5-8,11-13H2,1-2H3,(H,20,21)
• InChIKey: FNBQTVRSKINFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine

理论计算性质

JChem

• Acid pKa: 14.486625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9203089
• LogD (pH = 7.4): 2.5799572
• Log P: 2.9671311
• 摩尔折射率: 97.9295 cm^3
• 极化性: 38.660706 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.53
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4