N-{1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase编号: 543240
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(F)cnc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cncc(c1)F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)9-18(26)23-17-3-6-22-25(17)16-4-7-24(8-5-16)19(27)14-10-15(20)12-21-11-14/h3,6,10-13,16H,4-5,7-9H2,1-2H3,(H,23,26)
• InChIKey: YVRIITFNARAVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide
• IUPAC传统名: N-{2-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• 别名: N-(1-{1-[(5-fluoropyridin-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.193043
• LogD (pH = 7.4): 1.1931338
• Log P: 1.1931353
• 摩尔折射率: 111.3065 cm^3
• 极化性: 37.284904 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5