(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 416116
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: N1(C(=O)c2ncn[nH]2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1[nH]ncn1)CC=C)C
• InChI: InChI=1S/C15H20N4O/c1-4-6-12-8-11(3)9-13(7-5-2)19(12)15(20)14-16-10-17-18-14/h4-5,8,10,12-13H,1-2,6-7,9H2,3H3,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: JHEHIUFQAJGPKZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1-(1H-1,2,4-triazole-5-carbonyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1-(2H-1,2,4-triazole-3-carbonyl)-3,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2,6-diallyl-4-methyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 6.152192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2285395
• LogD (pH = 7.4): 1.1979499
• Log P: 2.3135169
• 摩尔折射率: 81.8309 cm^3
• 极化性: 29.745756 Å^3
• 极化表面积: 61.88 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: 2.22
• LOG S: -3.09
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5