1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azetidin-3-yl}-1H-pyrazole

• ChemBase编号: 598885
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(=O)c2c(cc(o2)COc2ccccc2)C)CC(n2nccc2)C1
• Canonical SMILES: Cc1cc(oc1C(=O)N1CC(C1)n1cccn1)COc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-14-10-17(13-24-16-6-3-2-4-7-16)25-18(14)19(23)21-11-15(12-21)22-9-5-8-20-22/h2-10,15H,11-13H2,1H3
• InChIKey: GOZDQNHPCQDXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azetidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-{1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]azetidin-3-yl}pyrazole
• 别名: 1-{1-[3-methyl-5-(phenoxymethyl)-2-furoyl]azetidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.449412
• LogD (pH = 7.4): 2.4495308
• Log P: 2.4495323
• 摩尔折射率: 104.0088 cm^3
• 极化性: 35.119267 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5