5-cyclopropyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1H-pyrazole

• ChemBase编号: 395281
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c([nH]nc1C)C1CC1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H23N3O2/c1-3-13-6-4-5-7-16(13)24-15-10-22(11-15)19(23)17-12(2)20-21-18(17)14-8-9-14/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21)
• InChIKey: AXWNRSKITIADJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.833722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.819907
• LogD (pH = 7.4): 2.820383
• Log P: 2.8204048
• 摩尔折射率: 93.4474 cm^3
• 极化性: 35.129524 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.74
• LOG S: -3.91
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5