3-fluoro-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 330236
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C23H24FN5O3/c24-16-5-3-4-15(14-16)22(30)26-20-8-11-25-29(20)17-9-12-28(13-10-17)23(31)21-18-6-1-2-7-19(18)32-27-21/h3-5,8,11,14,17H,1-2,6-7,9-10,12-13H2,(H,26,30)
• InChIKey: XYPWEJAKFNGARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-{1-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): 2.7995317
• LogD (pH = 7.4): 2.7996004
• Log P: 2.799602
• 摩尔折射率: 128.9411 cm^3
• 极化性: 42.893005 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -6.84
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4