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

• ChemBase编号: 317152
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1c(C)n[nH]c1C1CC1)OC
• InChI: InChI=1S/C20H25N3O3/c1-12-18(19(22-21-12)13-4-5-13)20(24)23-9-8-14(11-23)16-10-15(25-2)6-7-17(16)26-3/h6-7,10,13-14H,4-5,8-9,11H2,1-3H3,(H,21,22)
• InChIKey: AIILSBDVQVIXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.859575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9188564
• LogD (pH = 7.4): 1.9193338
• Log P: 1.9193548
• 摩尔折射率: 100.5858 cm^3
• 极化性: 37.730972 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.38
• LOG S: -3.82
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5