(2R)-N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 633992
• 分子式: C14H16FN5O2
• 平均质量: 305.3075432
• 单一同位素质量: 305.128803
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: OC[C@H]1CCCN1C(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C14H16FN5O2/c15-12-4-3-10(19-8-16-17-9-19)6-13(12)18-14(22)20-5-1-2-11(20)7-21/h3-4,6,8-9,11,21H,1-2,5,7H2,(H,18,22)/t11-/m1/s1
• InChIKey: ICFIDKYZFUUPII-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2R)-N-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (2R)-N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.311263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04550375
• LogD (pH = 7.4): 0.04558775
• Log P: 0.045640074
• 摩尔折射率: 91.2756 cm^3
• 极化性: 29.55147 Å^3
• 极化表面积: 83.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.21
• 极化表面积: 83.28 Å^2