4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 793043
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(c3c(c(OC)ccc3)OC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(C1)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H27N3O3/c1-5-10-23-14(2)17(12-21-23)20(24)22-11-9-15(13-22)16-7-6-8-18(25-3)19(16)26-4/h6-8,12,15H,5,9-11,13H2,1-4H3
• InChIKey: AURRSCUPKHJLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1-propylpyrazole
• 别名: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-5-methyl-1-propyl-1H-pyrazole

理论计算性质

Provided by Chembridge

• LOG S: -3.52
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.01

JChem

• 摩尔折射率: 113.2895 cm^3
• 极化性: 38.45664 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3671777
• LogD (pH = 7.4): 2.367221
• Log P: 2.3672216