5-acetyl-N-(1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 437270
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2sc(cc2)C(=O)C)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C)CC=C)C
• InChI: InChI=1S/C24H28N4O3S/c1-5-7-19-11-16(3)12-20(8-6-2)28(19)23(30)15-27-14-18(13-25-27)26-24(31)22-10-9-21(32-22)17(4)29/h5-6,9-11,13-14,19-20H,1-2,7-8,12,15H2,3-4H3,(H,26,31)/t19-,20-/m0/s1
• InChIKey: JQYAXFMKSNVKQO-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-{2-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}pyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(1-{2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.920789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.261404
• LogD (pH = 7.4): 3.2614086
• Log P: 3.2614212
• 摩尔折射率: 139.8343 cm^3
• 极化性: 47.722694 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.89
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 9