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

• ChemBase编号: 733870
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1(C2CN(C(=O)CC3c4c(CC3)cccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-13-9-14(2)22(20-13)17-11-21(12-17)19(23)10-16-8-7-15-5-3-4-6-18(15)16/h3-6,9,16-17H,7-8,10-12H2,1-2H3
• InChIKey: MYFFKLLXZRVJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
• 别名: 1-[1-(2,3-dihydro-1H-inden-1-ylacetyl)-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): 2.4787462
• LogD (pH = 7.4): 2.4814074
• Log P: 2.4814415
• 摩尔折射率: 101.8046 cm^3
• 极化性: 34.657585 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3