N-cyclopropyl-2-{4-[2-(pyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 450866
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1(c(ncc1)c1ncccc1)c1ccc(CC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1ccnc1c1ccccn1)NC1CC1
• InChI: InChI=1S/C19H18N4O/c24-18(22-15-6-7-15)13-14-4-8-16(9-5-14)23-12-11-21-19(23)17-3-1-2-10-20-17/h1-5,8-12,15H,6-7,13H2,(H,22,24)
• InChIKey: RALQUVRNGONEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[2-(pyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[2-(pyridin-2-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-cyclopropyl-2-[4-(2-pyridin-2-yl-1H-imidazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.500274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.448424
• LogD (pH = 7.4): 2.4493923
• Log P: 2.4494047
• 摩尔折射率: 111.8168 cm^3
• 极化性: 36.49437 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5