4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 758012
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(cn(nc1)C)CN1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: Cn1ncc(c1)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C16H21N3O/c1-12-5-4-6-13(2)16(12)20-15-10-19(11-15)9-14-7-17-18(3)8-14/h4-8,15H,9-11H2,1-3H3
• InChIKey: BVZHEEUFTDYXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-1-methylpyrazole
• 别名: 4-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.192359
• LogD (pH = 7.4): 2.8796487
• Log P: 2.901637
• 摩尔折射率: 91.8399 cm^3
• 极化性: 30.861702 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.86
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4