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

• ChemBase编号: 714284
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(N)CCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C20H20FN5O/c21-14-6-3-5-13(11-14)17-18(15-7-1-2-10-23-15)26-16(25-17)12-24-19(27)20(22)8-4-9-20/h1-3,5-7,10-11H,4,8-9,12,22H2,(H,24,27)(H,25,26)
• InChIKey: RNFSHLJIYRURKX-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}cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.907997
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75162935
• LogD (pH = 7.4): 0.8572874
• Log P: 1.9978898
• 摩尔折射率: 98.9341 cm^3
• 极化性: 40.853207 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: 1.95
• LOG S: -3.53
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5