3,5-dimethyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-1H-pyrazole

• ChemBase编号: 460258
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)C2)oc2c(c1C)ccc(c2C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)c1oc2c(c1C)ccc(c2C)C)C
• InChI: InChI=1S/C20H23N3O2/c1-11-6-7-17-15(5)19(25-18(17)14(11)4)20(24)22-9-16(10-22)23-13(3)8-12(2)21-23/h6-8,16H,9-10H2,1-5H3
• InChIKey: LLELBFXSJLNICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-{1-[(3,6,7-trimethyl-1-benzofuran-2-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): 3.3366861
• LogD (pH = 7.4): 3.3393474
• Log P: 3.3393815
• 摩尔折射率: 109.2068 cm^3
• 极化性: 37.55787 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: 2.48
• LOG S: -3.78
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 2