5-cyclopropyl-1-methyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 541834
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: Cc1ccccc1OC1CN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H23N3O/c1-13-5-3-4-6-17(13)22-16-11-21(12-16)10-15-9-19-20(2)18(15)14-7-8-14/h3-6,9,14,16H,7-8,10-12H2,1-2H3
• InChIKey: WYDQEJJUHBZOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-methyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole
• IUPAC传统名: 5-cyclopropyl-1-methyl-4-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}pyrazole
• 别名: 5-cyclopropyl-1-methyl-4-{[3-(2-methylphenoxy)-1-azetidinyl]methyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0053325
• LogD (pH = 7.4): 2.9641013
• Log P: 3.0115464
• 摩尔折射率: 99.1418 cm^3
• 极化性: 33.81298 Å^3
• 极化表面积: 30.29 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: 2.57
• LOG S: -2.56
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5