1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 644475
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(C2CN(C(=O)C(n3nccc3)CC)C2)nc(cc1C)C
• Canonical SMILES: CCC(C(=O)N1CC(C1)n1nc(cc1C)C)n1cccn1
• InChI: InChI=1S/C15H21N5O/c1-4-14(19-7-5-6-16-19)15(21)18-9-13(10-18)20-12(3)8-11(2)17-20/h5-8,13-14H,4,9-10H2,1-3H3
• InChIKey: NUWAOCLVGSWZKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 3,5-dimethyl-1-{1-[2-(1H-pyrazol-1-yl)butanoyl]-3-azetidinyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.05674
• LogD (pH = 7.4): 1.0595045
• Log P: 1.0595399
• 摩尔折射率: 102.1143 cm^3
• 极化性: 30.445692 Å^3
• 极化表面积: 55.95 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: 1.28
• LOG S: -2.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4