N-(1-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase编号: 448263
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C25H30N4O3/c1-3-5-23-7-4-6-18(2)29(23)25(31)20-8-10-22(11-9-20)28-17-21(16-26-28)27-24(30)19-12-14-32-15-13-19/h3-4,6,8-11,16-19,23H,1,5,7,12-15H2,2H3,(H,27,30)/t18-,23-/m1/s1
• InChIKey: INXKVHYNYAWYFR-WZONZLPQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC传统名: N-(1-{4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• 别名: N-[1-(4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1563687
• LogD (pH = 7.4): 3.1563568
• Log P: 3.156378
• 摩尔折射率: 128.0165 cm^3
• 极化性: 47.8096 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.58
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6