3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide

• ChemBase编号: 408520
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: C(C(C(=O)NCC1(CC1)Cn1cncc1)O)(F)(F)F
• Canonical SMILES: O=C(C(C(F)(F)F)O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C11H14F3N3O2/c12-11(13,14)8(18)9(19)16-5-10(1-2-10)6-17-4-3-15-7-17/h3-4,7-8,18H,1-2,5-6H2,(H,16,19)
• InChIKey: NGLLSKXDBWBPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• IUPAC传统名: 3,3,3-trifluoro-2-hydroxy-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• 别名: 3,3,3-trifluoro-2-hydroxy-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 7.557372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5188002
• LogD (pH = 7.4): -0.31389675
• Log P: -0.25007635
• 摩尔折射率: 60.0232 cm^3
• 极化性: 22.531385 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.46
• LOG S: -2.47
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5