N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 522885
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: C1(CC1)(C(=O)NCCn1nnc2c1cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H17FN4O/c19-14-6-2-1-5-13(14)18(9-10-18)17(24)20-11-12-23-16-8-4-3-7-15(16)21-22-23/h1-8H,9-12H2,(H,20,24)
• InChIKey: YEWPEOMGUSKANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.345801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0591333
• LogD (pH = 7.4): 3.0591373
• Log P: 3.0591376
• 摩尔折射率: 98.8793 cm^3
• 极化性: 34.538994 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: 2.61
• LOG S: -3.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5