(1R,2S)-2-[3-(carbamoylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 350660
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)[C@@H]1[C@H](C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(nn1CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C20H27N5O2/c1-22-20(27)16-10-6-5-9-15(16)19-23-18(13-17(21)26)24-25(19)12-11-14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H2,21,26)(H,22,27)/t15-,16+/m0/s1
• InChIKey: AJIVNBMJSYZYGH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[3-(carbamoylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[5-(carbamoylmethyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-[3-(2-amino-2-oxoethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.335421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1161008
• LogD (pH = 7.4): 2.1161227
• Log P: 2.116123
• 摩尔折射率: 114.8955 cm^3
• 极化性: 39.48647 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 7