N-(4-{[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 558598
• 分子式: C24H27FN6O2
• 平均质量: 450.5085832
• 单一同位素质量: 450.21795235
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H27FN6O2/c1-17(32)27-20-7-5-18(6-8-20)16-30-13-10-22(11-14-30)31-23(9-12-26-31)29-24(33)28-21-4-2-3-19(25)15-21/h2-9,12,15,22H,10-11,13-14,16H2,1H3,(H,27,32)(H2,28,29,33)
• InChIKey: UCLFODXBNUGKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.341144
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.07829349
• LogD (pH = 7.4): 1.6786193
• Log P: 2.7674978
• 摩尔折射率: 139.3526 cm^3
• 极化性: 46.809307 Å^3
• 极化表面积: 91.29 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: 3
• Log P: 2.65
• LOG S: -6.32
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6