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

• ChemBase编号: 675020
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1CC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H26N4O2/c1-5-23-14(3)19(13(2)21-23)20-18(24)12-22-10-9-17(22)15-7-6-8-16(11-15)25-4/h6-8,11,17H,5,9-10,12H2,1-4H3,(H,20,24)
• InChIKey: OPIYQBZUFFAXJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.426012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0753632
• LogD (pH = 7.4): 1.714027
• Log P: 1.7330579
• 摩尔折射率: 111.3856 cm^3
• 极化性: 37.575325 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: 1.15
• LOG S: -2.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6