3-fluoro-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 517350
• 分子式: C22H23FN4O4
• 平均质量: 426.4408232
• 单一同位素质量: 426.17033346
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O4/c1-30-14-18-5-6-19(31-18)22(29)26-11-8-17(9-12-26)27-20(7-10-24-27)25-21(28)15-3-2-4-16(23)13-15/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,25,28)
• InChIKey: NHGCDUJRTQYQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-fluoro-N-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 3-fluoro-N-(1-{1-[5-(methoxymethyl)-2-furoyl]-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): 1.6888127
• LogD (pH = 7.4): 1.6888813
• Log P: 1.6888831
• 摩尔折射率: 124.1929 cm^3
• 极化性: 41.663696 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -6.12
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 5