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

• ChemBase编号: 431012
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1n(cc(n1)c1ncccc1)[C@@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1ccccn1)CC
• InChI: InChI=1S/C16H22N6O/c1-3-21(4-2)16(23)14-9-12(10-18-14)22-11-15(19-20-22)13-7-5-6-8-17-13/h5-8,11-12,14,18H,3-4,9-10H2,1-2H3/t12-,14+/m1/s1
• InChIKey: FMCYABUTLXCOIT-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2445376
• LogD (pH = 7.4): -0.8777528
• Log P: 0.8492471
• 摩尔折射率: 97.7874 cm^3
• 极化性: 34.90277 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.63
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5