1-(4-fluorophenyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 578758
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: C1(C(=O)NC(CCn2ncnc2)c2ccccc2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C21H21FN4O/c22-18-8-6-17(7-9-18)21(11-12-21)20(27)25-19(16-4-2-1-3-5-16)10-13-26-15-23-14-24-26/h1-9,14-15,19H,10-13H2,(H,25,27)
• InChIKey: CAIRHOZFVKTGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.355322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1927204
• LogD (pH = 7.4): 3.192962
• Log P: 3.1929653
• 摩尔折射率: 112.8889 cm^3
• 极化性: 38.464874 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7