4-chloro-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-pyrazole

• ChemBase编号: 674159
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(C(=O)N2CC(C2)Oc2cc(ccc2)CC)n(ncc1Cl)C
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C16H18ClN3O2/c1-3-11-5-4-6-12(7-11)22-13-9-20(10-13)16(21)15-14(17)8-18-19(15)2/h4-8,13H,3,9-10H2,1-2H3
• InChIKey: LIYSCBCGMYKARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methyl-1H-pyrazole
• IUPAC传统名: 4-chloro-5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-1-methylpyrazole
• 别名: 4-chloro-5-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.713424
• LogD (pH = 7.4): 2.7134259
• Log P: 2.7134259
• 摩尔折射率: 96.4111 cm^3
• 极化性: 32.36041 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.17
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4