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

• ChemBase编号: 515408
• 分子式: C17H22ClN7O2
• 平均质量: 391.85528
• 单一同位素质量: 391.15235066
• SMILES: n1n(cc(n1)CNC(=O)Nc1c(cc(cc1)Cl)C)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C17H22ClN7O2/c1-10-5-11(18)3-4-14(10)22-17(27)21-7-12-9-25(24-23-12)13-6-15(20-8-13)16(26)19-2/h3-5,9,13,15,20H,6-8H2,1-2H3,(H,19,26)(H2,21,22,27)/t13-,15+/m1/s1
• InChIKey: WIBRPBPDXUQQDD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677274
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3199146
• LogD (pH = 7.4): -0.9270681
• Log P: 0.76195353
• 摩尔折射率: 113.531 cm^3
• 极化性: 38.639996 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: 0.11
• LOG S: -3.46
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5