3-({1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 758659
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-2-17-21-7-9-22(17)13-18(24)23-8-6-15(12-23)10-14-4-3-5-16(11-14)19(20)25/h3-5,7,9,11,15H,2,6,8,10,12-13H2,1H3,(H2,20,25)
• InChIKey: BQSOKGIHVLGXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2-ethylimidazol-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-pyrrolidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23778155
• LogD (pH = 7.4): 1.0449696
• Log P: 1.2202284
• 摩尔折射率: 96.4643 cm^3
• 极化性: 36.54747 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.58
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 6