2-(3-fluorophenyl)-N-(1-{4-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 442863
• 分子式: C27H27FN6O2
• 平均质量: 486.5406832
• 单一同位素质量: 486.21795235
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)Cc3cc(F)ccc3)cc2)C(c2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCCCC1c1nccn1C)Cc1cccc(c1)F
• InChI: InChI=1S/C27H27FN6O2/c1-32-14-12-29-26(32)24-7-2-3-13-33(24)27(36)20-8-10-23(11-9-20)34-18-22(17-30-34)31-25(35)16-19-5-4-6-21(28)15-19/h4-6,8-12,14-15,17-18,24H,2-3,7,13,16H2,1H3,(H,31,35)
• InChIKey: DTDYXFUYTMPVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(1-{4-[2-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(1-{4-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: 2-(3-fluorophenyl)-N-[1-(4-{[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.6650505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.029933
• LogD (pH = 7.4): 3.5220585
• Log P: 3.5369768
• 摩尔折射率: 136.7712 cm^3
• 极化性: 51.022644 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -7.9
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6