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

• ChemBase编号: 682749
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(=O)N)Nc1cccc(c1)F
• InChI: InChI=1S/C17H21FN6O2/c18-12-2-1-3-13(10-12)21-17(26)22-16-4-7-20-24(16)14-5-8-23(9-6-14)11-15(19)25/h1-4,7,10,14H,5-6,8-9,11H2,(H2,19,25)(H2,21,22,26)
• InChIKey: ZSTNMZQTSLREPX-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]acetamide
• IUPAC传统名: 2-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]acetamide
• 别名: 2-{4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.341012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1871381
• LogD (pH = 7.4): 0.27888045
• Log P: 0.476355
• 摩尔折射率: 107.7838 cm^3
• 极化性: 35.456467 Å^3
• 极化表面积: 105.28 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: 3
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5