N-methyl-2-{3-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 752413
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(ccn2)CCC)n(c2cc(CC(=O)NC)ccc2)ccn1
• Canonical SMILES: CCCn1ccnc1c1nccn1c1cccc(c1)CC(=O)NC
• InChI: InChI=1S/C18H21N5O/c1-3-9-22-10-7-20-17(22)18-21-8-11-23(18)15-6-4-5-14(12-15)13-16(24)19-2/h4-8,10-12H,3,9,13H2,1-2H3,(H,19,24)
• InChIKey: IYMJCFDGZUMZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-methyl-2-{3-[2-(1-propylimidazol-2-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-methyl-2-[3-(1'-propyl-1H,1'H-2,2'-biimidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.546002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0885503
• LogD (pH = 7.4): 2.176477
• Log P: 2.1777437
• 摩尔折射率: 124.224 cm^3
• 极化性: 35.9964 Å^3
• 极化表面积: 64.74 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: 2.26
• LOG S: -3.49
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6