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

• ChemBase编号: 443875
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(CC1)N)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(N)CC1
• InChI: InChI=1S/C19H18FN5O/c20-13-5-3-4-12(10-13)16-17(14-6-1-2-9-22-14)25-15(24-16)11-23-18(26)19(21)7-8-19/h1-6,9-10H,7-8,11,21H2,(H,23,26)(H,24,25)
• InChIKey: MMVFECOLINVKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.905859
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0586478
• LogD (pH = 7.4): 0.6265347
• Log P: 1.5533211
• 摩尔折射率: 94.3331 cm^3
• 极化性: 39.00925 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5