1-methyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 564871
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CC(C1)OCc1ccccc1C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)9-17-10-19(22(4)21-17)20(24)23-11-18(12-23)25-13-16-8-6-5-7-15(16)3/h5-8,10,14,18H,9,11-13H2,1-4H3
• InChIKey: KYRHYOXBCWZPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 1-methyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-3-(2-methylpropyl)pyrazole
• 别名: 3-isobutyl-1-methyl-5-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2616704
• LogD (pH = 7.4): 3.2617533
• Log P: 3.2617543
• 摩尔折射率: 110.4772 cm^3
• 极化性: 37.706436 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6