2-(3-fluorophenyl)-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)acetamide

• ChemBase编号: 350671
• 分子式: C27H27FN4O2
• 平均质量: 458.5272832
• 单一同位素质量: 458.21180434
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)Cc3cc(F)ccc3)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)Cc1cccc(c1)F)C
• InChI: InChI=1S/C27H27FN4O2/c1-3-6-25-10-4-7-19(2)32(25)27(34)21-11-13-24(14-12-21)31-18-23(17-29-31)30-26(33)16-20-8-5-9-22(28)15-20/h3-5,7-9,11-15,17-19,25H,1,6,10,16H2,2H3,(H,30,33)/t19-,25-/m1/s1
• InChIKey: PMVBGRFQRWSGEA-KBMIEXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7124047
• LogD (pH = 7.4): 4.7123914
• Log P: 4.712414
• 摩尔折射率: 134.2041 cm^3
• 极化性: 49.721905 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -8.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7