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

• ChemBase编号: 492007
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC(C1)Oc1ccccc1C)C
• InChI: InChI=1S/C18H23N3O/c1-4-9-21-11-16(15(3)19-21)10-20-12-17(13-20)22-18-8-6-5-7-14(18)2/h4-8,11,17H,1,9-10,12-13H2,2-3H3
• InChIKey: ONTICIBVRUMPIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3743434
• LogD (pH = 7.4): 3.2164934
• Log P: 3.2508357
• 摩尔折射率: 100.5529 cm^3
• 极化性: 34.388496 Å^3
• 极化表面积: 30.29 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: 3.59
• LOG S: -3.42
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6