5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 426541
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11(2)14-8-15(20(3)19-14)17(22)21-9-12(10-21)23-16-7-5-4-6-13(16)18/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: LHTIYGREOMSSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 5-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-3-isopropyl-1-methylpyrazole
• 别名: 5-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-3-isopropyl-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): 3.1302547
• LogD (pH = 7.4): 3.1303272
• Log P: 3.1303282
• 摩尔折射率: 100.5618 cm^3
• 极化性: 34.16377 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: 1.35
• LOG S: -2.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4