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

• ChemBase编号: 587253
• 分子式: C20H22FN5OS
• 平均质量: 399.4849832
• 单一同位素质量: 399.15290957
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H22FN5OS/c1-14-22-12-18(28-14)13-25-9-6-17(7-10-25)26-19(5-8-23-26)24-20(27)15-3-2-4-16(21)11-15/h2-5,8,11-12,17H,6-7,9-10,13H2,1H3,(H,24,27)
• InChIKey: VTTFBPRKDGKPCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08007803
• LogD (pH = 7.4): 1.6844691
• Log P: 2.39056
• 摩尔折射率: 119.4615 cm^3
• 极化性: 40.34392 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5