3-[(dimethylamino)methyl]-1-(4-phenyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 589986
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1[nH]cnc1c1ccccc1)C
• InChI: InChI=1S/C17H22N4O2/c1-20(2)10-17(23)8-9-21(11-17)16(22)15-14(18-12-19-15)13-6-4-3-5-7-13/h3-7,12,23H,8-11H2,1-2H3,(H,18,19)
• InChIKey: YGXUDZZRVVOVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(4-phenyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-phenyl-3H-imidazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.159918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9128153
• LogD (pH = 7.4): -1.292773
• Log P: 0.05606735
• 摩尔折射率: 89.2939 cm^3
• 极化性: 35.24249 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.35
• LOG S: -3.1
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4