5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 790432
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N3O3/c1-12-5-4-6-13(2)19(12)26-15-10-23(11-15)20(24)17-9-16(21-22-17)18-8-7-14(3)25-18/h4-9,15H,10-11H2,1-3H3,(H,21,22)
• InChIKey: PETOHHKLTBVRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(5-methylfuran-2-yl)-2H-pyrazole
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-3-(5-methyl-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.662088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3471487
• LogD (pH = 7.4): 3.3248968
• Log P: 3.3474414
• 摩尔折射率: 99.1353 cm^3
• 极化性: 38.164738 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.66
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4