N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 688287
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(C(=O)NC2CCN(Cc3cc(cc(c3)F)F)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H26F2N4O/c1-3-6-26-13-19(14(2)24-26)20(27)23-18-4-7-25(8-5-18)12-15-9-16(21)11-17(22)10-15/h9-11,13,18H,3-8,12H2,1-2H3,(H,23,27)
• InChIKey: XBPVFMOWGZDPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.602186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9027967
• LogD (pH = 7.4): 2.3413458
• Log P: 2.522806
• 摩尔折射率: 113.2971 cm^3
• 极化性: 37.986492 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6