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

• ChemBase编号: 369369
• 分子式: C17H19FN6O3
• 平均质量: 374.3695632
• 单一同位素质量: 374.15026672
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)N)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(=O)N)Nc1cccc(c1)F
• InChI: InChI=1S/C17H19FN6O3/c18-11-2-1-3-12(10-11)21-17(27)22-14-4-7-20-24(14)13-5-8-23(9-6-13)16(26)15(19)25/h1-4,7,10,13H,5-6,8-9H2,(H2,19,25)(H2,21,22,27)
• InChIKey: KHMJWCLLCZYPFW-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]-2-oxoacetamide
• IUPAC传统名: 2-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]-2-oxoacetamide
• 别名: 2-{4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.338534
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.18479952
• LogD (pH = 7.4): 0.18481238
• Log P: 0.18486015
• 摩尔折射率: 107.7653 cm^3
• 极化性: 35.300213 Å^3
• 极化表面积: 122.35 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: 0.34
• LOG S: -3.53
• 极化表面积: 122.35 Å^2
• 可自由旋转的化学键: 4