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

• ChemBase编号: 506521
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H23FN4OS/c1-15-5-6-19(28-15)14-25-11-8-18(9-12-25)26-20(7-10-23-26)24-21(27)16-3-2-4-17(22)13-16/h2-7,10,13,18H,8-9,11-12,14H2,1H3,(H,24,27)
• InChIKey: WFFCYNLJYDWKIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.929314
• LogD (pH = 7.4): 2.5941365
• Log P: 4.035005
• 摩尔折射率: 121.9745 cm^3
• 极化性: 41.194275 Å^3
• 极化表面积: 50.16 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: 3.33
• LOG S: -5.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5