N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-methoxypropanamide

• ChemBase编号: 662255
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(nc([nH]1)CNC(=O)CCOC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: COCCC(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H19FN4O2/c1-26-10-8-17(25)22-12-16-23-18(13-5-4-6-14(20)11-13)19(24-16)15-7-2-3-9-21-15/h2-7,9,11H,8,10,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: RQCIYBGRZCLZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-methoxypropanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-3-methoxypropanamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 10.912408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8194678
• LogD (pH = 7.4): 1.8461608
• Log P: 1.8466305
• 摩尔折射率: 94.8752 cm^3
• 极化性: 38.898323 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7