(2S)-2-[1-(2-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 526223
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(n(nc(n1)c1oc(cc1)C)c1c(F)cccc1)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)c1ccccc1F)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C18H18FN5O2/c1-11-8-9-15(26-11)16-21-17(14-7-4-10-23(14)18(20)25)24(22-16)13-6-3-2-5-12(13)19/h2-3,5-6,8-9,14H,4,7,10H2,1H3,(H2,20,25)/t14-/m0/s1
• InChIKey: OWKLVUUZVPLTIY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[1-(2-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-[2-(2-fluorophenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-[1-(2-fluorophenyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.739562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7299
• LogD (pH = 7.4): 2.7299004
• Log P: 2.7299004
• 摩尔折射率: 104.8658 cm^3
• 极化性: 35.960037 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 3