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

• ChemBase编号: 772886
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1n(cc(n1)CNC(=O)Nc1cc(C#N)ccc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C17H20N8O2/c1-19-16(26)15-6-14(9-20-15)25-10-13(23-24-25)8-21-17(27)22-12-4-2-3-11(5-12)7-18/h2-5,10,14-15,20H,6,8-9H2,1H3,(H,19,26)(H2,21,22,27)/t14-,15-/m0/s1
• InChIKey: ZWYHLUYXQXDLIK-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.166557
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.5812843
• LogD (pH = 7.4): -2.1884377
• Log P: -0.49941638
• 摩尔折射率: 109.4066 cm^3
• 极化性: 36.81988 Å^3
• 极化表面积: 136.76 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: 4
• Log P: -1.2
• LOG S: -2.44
• 极化表面积: 136.76 Å^2
• 可自由旋转的化学键: 5