3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole

• ChemBase编号: 364393
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-26-10-12-5-6-24(9-12)17(25)16-8-14(22-23-16)11-27-15-4-2-3-13(7-15)18(19,20)21/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,22,23)
• InChIKey: OMQURDVYZOWZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.083743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3446867
• LogD (pH = 7.4): 2.3438222
• Log P: 2.344699
• 摩尔折射率: 93.7659 cm^3
• 极化性: 34.307365 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -5.55
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5