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

• ChemBase编号: 595694
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1cc(nn1C)C(C)C)OC
• InChI: InChI=1S/C20H27N3O3/c1-13(2)17-11-18(22(3)21-17)20(24)23-9-8-14(12-23)16-10-15(25-4)6-7-19(16)26-5/h6-7,10-11,13-14H,8-9,12H2,1-5H3
• InChIKey: BCJWZMJYPYQMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5831494
• LogD (pH = 7.4): 2.5832226
• Log P: 2.5832233
• 摩尔折射率: 112.5376 cm^3
• 极化性: 38.45354 Å^3
• 极化表面积: 56.59 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: 1.44
• LOG S: -3.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5