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

• ChemBase编号: 367707
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cnccc3)cc2)[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1)CC=C)C
• InChI: InChI=1S/C28H29N5O2/c1-4-7-25-15-20(3)16-26(8-5-2)33(25)28(35)21-10-12-24(13-11-21)32-19-23(18-30-32)31-27(34)22-9-6-14-29-17-22/h4-6,9-15,17-19,25-26H,1-2,7-8,16H2,3H3,(H,31,34)/t25-,26-/m0/s1
• InChIKey: SVTHYNJPTGTKLQ-UIOOFZCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2743955
• LogD (pH = 7.4): 4.278288
• Log P: 4.2783384
• 摩尔折射率: 141.2305 cm^3
• 极化性: 52.60378 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8