3-fluoro-N-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 438069
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H23FN6O2/c1-15-6-12-27(25-15)14-20(29)26-10-7-18(8-11-26)28-19(5-9-23-28)24-21(30)16-3-2-4-17(22)13-16/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3,(H,24,30)
• InChIKey: VAGSEUOVIWNNNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-fluoro-N-(2-{1-[2-(3-methylpyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 3-fluoro-N-(1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2115331
• LogD (pH = 7.4): 1.2124763
• Log P: 1.2124891
• 摩尔折射率: 132.6807 cm^3
• 极化性: 41.005505 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -5.74
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5