(2S)-4-methyl-2-({[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}amino)pentanamide

• ChemBase编号: 668632
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N[C@H](C(=O)N)CC(C)C)ccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)Nc1cccc(c1)c1nnn(n1)C)C
• InChI: InChI=1S/C15H21N7O2/c1-9(2)7-12(13(16)23)18-15(24)17-11-6-4-5-10(8-11)14-19-21-22(3)20-14/h4-6,8-9,12H,7H2,1-3H3,(H2,16,23)(H2,17,18,24)/t12-/m0/s1
• InChIKey: NFAHSLSFEZOXSO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-({[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}amino)pentanamide
• IUPAC传统名: (2S)-4-methyl-2-({[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]carbamoyl}amino)pentanamide
• 别名: N~2~-({[3-(2-methyl-2H-tetrazol-5-yl)phenyl]amino}carbonyl)-L-leucinamide

理论计算性质

JChem

• Acid pKa: 13.162652
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.961552
• LogD (pH = 7.4): 1.9615514
• Log P: 1.9615521
• 摩尔折射率: 113.1469 cm^3
• 极化性: 33.89368 Å^3
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.55
• 极化表面积: 127.82 Å^2
• 可自由旋转的化学键: 6