N-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide

• ChemBase编号: 463763
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CNC(=O)C(C)C)CCC1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)20(27)22-11-18(26)25-9-3-4-15(12-25)19-17(10-23-24-19)14-5-7-16(21)8-6-14/h5-8,10,13,15H,3-4,9,11-12H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: WYKFUNQCSWCIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide
• 别名: N-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.923576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.804141
• LogD (pH = 7.4): 1.8042053
• Log P: 1.8042073
• 摩尔折射率: 101.9455 cm^3
• 极化性: 39.68389 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5