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

• ChemBase编号: 531072
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1n(cc(n1)CN(C(=O)Nc1cc(c(cc1)C)C)C)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H27N7O2/c1-12-5-6-14(7-13(12)2)22-19(28)25(4)10-15-11-26(24-23-15)16-8-17(21-9-16)18(27)20-3/h5-7,11,16-17,21H,8-10H2,1-4H3,(H,20,27)(H,22,28)/t16-,17+/m1/s1
• InChIKey: QPVJIHIFUYUSKC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.758735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.186832
• LogD (pH = 7.4): -0.79392314
• Log P: 0.8950063
• 摩尔折射率: 118.6641 cm^3
• 极化性: 40.32078 Å^3
• 极化表面积: 104.18 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: 3
• Log P: -0.54
• LOG S: -2.86
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5