2-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]-N,N-dimethylacetamide

• ChemBase编号: 417825
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N(C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N(C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C19H25FN6O2/c1-24(2)18(27)13-25-10-7-16(8-11-25)26-17(6-9-21-26)23-19(28)22-15-5-3-4-14(20)12-15/h3-6,9,12,16H,7-8,10-11,13H2,1-2H3,(H2,22,23,28)
• InChIKey: HJAAOKJYYUAJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]-N,N-dimethylacetamide
• 别名: 2-{4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 11.341071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1166974
• LogD (pH = 7.4): 0.54039234
• Log P: 0.9237071
• 摩尔折射率: 117.5772 cm^3
• 极化性: 39.115818 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.52
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5