(1S,3R)-N,2,2,3-tetramethyl-3-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopentane-1-carboxamide

• ChemBase编号: 506775
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([C@]2(C([C@@H](C(=O)NC)CC2)(C)C)C)n(nc(n1)C)CCc1ccccc1
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)c1nc(nn1CCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-15-23-19(25(24-15)14-12-16-9-7-6-8-10-16)21(4)13-11-17(18(26)22-5)20(21,2)3/h6-10,17H,11-14H2,1-5H3,(H,22,26)/t17-,21+/m1/s1
• InChIKey: OTKHMEIMAUEBQK-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N,2,2,3-tetramethyl-3-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N,2,2,3-tetramethyl-3-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N,2,2,3-tetramethyl-3-[3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.683903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.914306
• LogD (pH = 7.4): 3.9143658
• Log P: 3.9143665
• 摩尔折射率: 115.6529 cm^3
• 极化性: 40.029083 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5