(1S,3R)-3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,2,2,3-tetramethylcyclopentane-1-carboxamide

• ChemBase编号: 823039
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nn1CC)COc1ccccc1)[C@]1(C([C@@H](C(=O)NC)CC1)(C)C)C
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)c1nc(nn1CC)COc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-6-25-19(21(4)13-12-16(18(26)22-5)20(21,2)3)23-17(24-25)14-27-15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3,(H,22,26)/t16-,21+/m1/s1
• InChIKey: KTWMHTAFOYKBMM-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,2,2,3-tetramethylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[2-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-N,2,2,3-tetramethylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-[1-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-N,2,2,3-tetramethylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7521417
• LogD (pH = 7.4): 3.7521496
• Log P: 3.7521496
• 摩尔折射率: 116.996 cm^3
• 极化性: 40.86099 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6