1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 735054
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1(C2CN(C(=O)C3Cc4c(OC3)cccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N3O2/c1-12-7-13(2)21(19-12)16-9-20(10-16)18(22)15-8-14-5-3-4-6-17(14)23-11-15/h3-7,15-16H,8-11H2,1-2H3
• InChIKey: YLYMDBQQHVMWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)azetidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)azetidin-3-yl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7651525
• LogD (pH = 7.4): 1.7678137
• Log P: 1.7678478
• 摩尔折射率: 98.5681 cm^3
• 极化性: 33.573055 Å^3
• 极化表面积: 47.36 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: 2.29
• LOG S: -3.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2