(2S,4R)-N-ethyl-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 666174
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1n(cc(n1)c1cnccc1)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C14H18N6O/c1-2-16-14(21)12-6-11(8-17-12)20-9-13(18-19-20)10-4-3-5-15-7-10/h3-5,7,9,11-12,17H,2,6,8H2,1H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: RPSBMIRMBFZIJS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-(4-pyridin-3-yl-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.175066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2193985
• LogD (pH = 7.4): -1.8265954
• Log P: -0.11708725
• 摩尔折射率: 88.5141 cm^3
• 极化性: 31.213997 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.76
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4