1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,5-dimethoxyphenyl)pyrrolidine

• ChemBase编号: 451200
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1n[nH]c2c1CCC2)OC
• InChI: InChI=1S/C19H23N3O3/c1-24-13-6-7-17(25-2)15(10-13)12-8-9-22(11-12)19(23)18-14-4-3-5-16(14)20-21-18/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: HTZWWHVBWQOZJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,5-dimethoxyphenyl)pyrrolidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,5-dimethoxyphenyl)pyrrolidine
• 别名: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.945331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3222795
• LogD (pH = 7.4): 2.3222833
• Log P: 2.3222835
• 摩尔折射率: 96.1919 cm^3
• 极化性: 35.90026 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.86
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4