1-(2-fluorophenyl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 626483
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: C1(CC1)(C(=O)NCCc1nc(n[nH]1)c1ccncc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)NCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H18FN5O/c20-15-4-2-1-3-14(15)19(8-9-19)18(26)22-12-7-16-23-17(25-24-16)13-5-10-21-11-6-13/h1-6,10-11H,7-9,12H2,(H,22,26)(H,23,24,25)
• InChIKey: WSEPINLDWZJJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.484526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7333803
• LogD (pH = 7.4): 2.701644
• Log P: 2.7350082
• 摩尔折射率: 106.3289 cm^3
• 极化性: 36.418 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6