(2S,4S)-4-[4-({[(2,5-difluorophenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 654206
• 分子式: C16H19F2N7O2
• 平均质量: 379.3645664
• 单一同位素质量: 379.15682932
• SMILES: n1n(cc(n1)CNC(=O)Nc1cc(ccc1F)F)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C16H19F2N7O2/c1-19-15(26)14-5-11(7-20-14)25-8-10(23-24-25)6-21-16(27)22-13-4-9(17)2-3-12(13)18/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H2,21,22,27)/t11-,14-/m0/s1
• InChIKey: WNJCXKFTGPWJPX-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-({[(2,5-difluorophenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[4-({[(2,5-difluorophenyl)carbamoyl]amino}methyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{4-[({[(2,5-difluorophenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.268943
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.1519454
• LogD (pH = 7.4): -1.759085
• Log P: -0.07010869
• 摩尔折射率: 104.1178 cm^3
• 极化性: 34.49389 Å^3
• 极化表面积: 112.97 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: 4
• Log P: -0.79
• LOG S: -2.6
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5