(2S,4S)-4-[4-(3-cyanobenzenesulfonamidomethyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 787175
• 分子式: C16H19N7O3S
• 平均质量: 389.43216
• 单一同位素质量: 389.1270085
• SMILES: S(=O)(=O)(NCc1nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)c1cc(C#N)ccc1
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNS(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C16H19N7O3S/c1-18-16(24)15-6-13(9-19-15)23-10-12(21-22-23)8-20-27(25,26)14-4-2-3-11(5-14)7-17/h2-5,10,13,15,19-20H,6,8-9H2,1H3,(H,18,24)/t13-,15-/m0/s1
• InChIKey: DPKZOHKDUZEXEM-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.961338
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8776143
• LogD (pH = 7.4): -2.4820898
• Log P: -1.1867461
• 摩尔折射率: 108.0248 cm^3
• 极化性: 37.957577 Å^3
• 极化表面积: 141.8 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: 7
• 质子供体: 3
• Log P: -1.51
• LOG S: -2.33
• 极化表面积: 141.8 Å^2
• 可自由旋转的化学键: 5