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

• ChemBase编号: 400157
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: n1(C2CN(C(=O)c3cc4cc(oc4cc3)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1cc2c(o1)ccc(c2)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H19N3O2/c1-11-6-12(2)21(19-11)16-9-20(10-16)18(22)14-4-5-17-15(8-14)7-13(3)23-17/h4-8,16H,9-10H2,1-3H3
• InChIKey: RFYKNAPGGLCLBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.075982
• LogD (pH = 7.4): 2.0786436
• Log P: 2.0786774
• 摩尔折射率: 99.3554 cm^3
• 极化性: 34.02014 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: 1.93
• LOG S: -3.1
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2