N-{2-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

• ChemBase编号: 684026
• 分子式: C16H16F4N4O
• 平均质量: 356.3180528
• 单一同位素质量: 356.12602403
• SMILES: n1c(nn(c1CCNC(=O)c1c(F)cccc1)CC(F)(F)F)C1CC1
• Canonical SMILES: O=C(c1ccccc1F)NCCc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C16H16F4N4O/c17-12-4-2-1-3-11(12)15(25)21-8-7-13-22-14(10-5-6-10)23-24(13)9-16(18,19)20/h1-4,10H,5-9H2,(H,21,25)
• InChIKey: ZJEMGJWXSZIIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide
• IUPAC传统名: N-{2-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
• 别名: N-{2-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.260635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0907547
• LogD (pH = 7.4): 3.0907998
• Log P: 3.090801
• 摩尔折射率: 94.4397 cm^3
• 极化性: 29.877901 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: 1.5
• LOG S: -3.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7