3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-(4-ethylphenyl)propanamide

• ChemBase编号: 724304
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(C2CN(C2)CCC(=O)Nc2ccc(cc2)CC)nc(cc1C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CCN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-4-16-5-7-17(8-6-16)20-19(24)9-10-22-12-18(13-22)23-15(3)11-14(2)21-23/h5-8,11,18H,4,9-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: TYOILHSLJNZMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.469555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0761205
• LogD (pH = 7.4): 2.5465271
• Log P: 2.746212
• 摩尔折射率: 109.1264 cm^3
• 极化性: 36.82316 Å^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.36