4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 673287
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C19H25FN6O2/c1-13(2)22-19(28)25-10-7-16(8-11-25)26-17(6-9-21-26)24-18(27)23-15-5-3-4-14(20)12-15/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,22,28)(H2,23,24,27)
• InChIKey: OGYWQYQMGMGRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-isopropylpiperidine-1-carboxamide
• 别名: 4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-N-isopropyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.340863
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6956613
• LogD (pH = 7.4): 1.6956741
• Log P: 1.6957221
• 摩尔折射率: 116.889 cm^3
• 极化性: 38.818333 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -6.32
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 3