2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 772152
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2nc(n3cnnc3)ccc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1cccc(n1)n1cnnc1)CC=C)C
• InChI: InChI=1S/C20H23N5O/c1-4-7-16-11-15(3)12-17(8-5-2)25(16)20(26)18-9-6-10-19(23-18)24-13-21-22-14-24/h4-6,9-11,13-14,16-17H,1-2,7-8,12H2,3H3/t16-,17-/m0/s1
• InChIKey: WDNXGUYUQHWSFF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8835542
• LogD (pH = 7.4): 2.8836546
• Log P: 2.8836558
• 摩尔折射率: 115.4414 cm^3
• 极化性: 38.45052 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.69
• LOG S: -3.19
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6