3,5-dimethyl-1-{1-[(5-propylfuran-2-yl)methyl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 609725
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1(C2CN(C2)Cc2oc(cc2)CCC)nc(cc1C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H23N3O/c1-4-5-15-6-7-16(20-15)11-18-9-14(10-18)19-13(3)8-12(2)17-19/h6-8,14H,4-5,9-11H2,1-3H3
• InChIKey: HTRHAVLLEBLDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[(5-propylfuran-2-yl)methyl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[(5-propylfuran-2-yl)methyl]azetidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-{1-[(5-propyl-2-furyl)methyl]azetidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5306371
• LogD (pH = 7.4): 2.53643
• Log P: 2.5902963
• 摩尔折射率: 91.7011 cm^3
• 极化性: 30.645172 Å^3
• 极化表面积: 34.2 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: 3.13
• LOG S: -2.86
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5