1-(4-fluorophenyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 332634
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: C1(C(=O)NC(c2n(cnn2)CCOC)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: COCCn1cnnc1C(NC(=O)C1(CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN4O2/c1-12(15-21-19-11-22(15)9-10-24-2)20-16(23)17(7-8-17)13-3-5-14(18)6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,20,23)
• InChIKey: RXFDIEUGXGSXRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2697792
• LogD (pH = 7.4): 1.2698777
• Log P: 1.2698869
• 摩尔折射率: 89.1189 cm^3
• 极化性: 33.236145 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.091519
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.71
• LOG S: -2.23
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4