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

• ChemBase编号: 476745
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1([C@]2(C([C@@H](C(=O)NC)CC2)(C)C)C)ncnn1C
• Canonical SMILES: CNC(=O)[C@H]1CC[C@@](C1(C)C)(C)c1ncnn1C
• InChI: InChI=1S/C13H22N4O/c1-12(2)9(10(18)14-4)6-7-13(12,3)11-15-8-16-17(11)5/h8-9H,6-7H2,1-5H3,(H,14,18)/t9-,13+/m1/s1
• InChIKey: IQZABHSVTCAAHS-RNCFNFMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.672079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2890663
• LogD (pH = 7.4): 1.289142
• Log P: 1.289143
• 摩尔折射率: 81.6609 cm^3
• 极化性: 26.919779 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2