2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 816760
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CC(C1)Oc1c(C)cccc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-6-24-16(5)19(15(4)22-24)21-18(25)12-23-10-17(11-23)26-20-13(2)8-7-9-14(20)3/h7-9,17H,6,10-12H2,1-5H3,(H,21,25)
• InChIKey: IJNYBOGTWFYPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.702103
• LogD (pH = 7.4): 2.77612
• Log P: 2.7771888
• 摩尔折射率: 116.079 cm^3
• 极化性: 39.26893 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6