3-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 581715
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)CCn2ncc(c2)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-4-3-5-15(8-13)22-16-11-19(12-16)17(21)6-7-20-10-14(2)9-18-20/h3-5,8-10,16H,6-7,11-12H2,1-2H3
• InChIKey: NNOKHVISNVSRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-pyrazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 1-[3-(3-methylphenoxy)azetidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 4-methyl-1-{3-[3-(3-methylphenoxy)azetidin-1-yl]-3-oxopropyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.315523
• LogD (pH = 7.4): 2.3156445
• Log P: 2.315646
• 摩尔折射率: 95.6968 cm^3
• 极化性: 32.466015 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.25
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5