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

• ChemBase编号: 851038
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C20H23FN6O/c1-14-22-12-17(24-14)13-26-9-6-18(7-10-26)27-19(5-8-23-27)25-20(28)15-3-2-4-16(21)11-15/h2-5,8,11-12,18H,6-7,9-10,13H2,1H3,(H,22,24)(H,25,28)
• InChIKey: YKYDIXYGKJZHHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.917308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25792748
• LogD (pH = 7.4): 1.2236688
• Log P: 1.5623294
• 摩尔折射率: 116.9016 cm^3
• 极化性: 39.366707 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.89
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5