(2S,4S)-4-(4-{[(4-cyanophenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 665183
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1n(cc(n1)CNC(=O)c1ccc(C#N)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H19N7O2/c1-19-17(26)15-6-14(9-20-15)24-10-13(22-23-24)8-21-16(25)12-4-2-11(7-18)3-5-12/h2-5,10,14-15,20H,6,8-9H2,1H3,(H,19,26)(H,21,25)/t14-,15-/m0/s1
• InChIKey: WRSSGBPUAPLWOE-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6348135
• LogD (pH = 7.4): -2.2419755
• Log P: -0.5529409
• 摩尔折射率: 104.9453 cm^3
• 极化性: 35.468037 Å^3
• 极化表面积: 124.73 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: 6
• 质子供体: 3
• Log P: -1.59
• LOG S: -1.99
• 极化表面积: 124.73 Å^2
• 可自由旋转的化学键: 5