1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 724479
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)C2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H21N3O2/c1-11-5-6-16-14(4)18(24-17(16)7-11)19(23)21-9-15(10-21)22-13(3)8-12(2)20-22/h5-8,15H,9-10H2,1-4H3
• InChIKey: IFPFFTFOTHKBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-azetidinyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8232648
• LogD (pH = 7.4): 2.825926
• Log P: 2.8259602
• 摩尔折射率: 104.1656 cm^3
• 极化性: 35.79274 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.28
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2