3-[(dimethylamino)methyl]-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 434577
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-13-15(20-16(19-13)14-7-5-4-6-8-14)17(23)22-10-9-18(24,12-22)11-21(2)3/h4-8,24H,9-12H2,1-3H3,(H,19,20)
• InChIKey: KWNLTEXZDGAUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.578919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2387404
• LogD (pH = 7.4): -0.6349779
• Log P: 0.8328085
• 摩尔折射率: 104.5315 cm^3
• 极化性: 36.3188 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: 0.45
• LOG S: -1.98
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4