3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 369861
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H28N4O/c1-14-5-6-15(2)17(9-14)18-16(10-20-21-18)11-23-8-7-19(24,13-23)12-22(3)4/h5-6,9-10,24H,7-8,11-13H2,1-4H3,(H,20,21)
• InChIKey: YRZTXMZJQLYIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.28

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.879495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5043733
• LogD (pH = 7.4): 0.1635248
• Log P: 2.479258
• 摩尔折射率: 99.9023 cm^3
• 极化性: 39.32404 Å^3
• 极化表面积: 55.39 Å^2