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

• ChemBase编号: 859142
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(c(n(nc1)CC)C)C(=O)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N4O/c1-3-25-13(2)16(11-22-25)19(26)23-15-6-8-24(9-7-15)12-14-4-5-17(20)18(21)10-14/h4-5,10-11,15H,3,6-9,12H2,1-2H3,(H,23,26)
• InChIKey: ZREXJLZMYWFHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.875465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40957654
• LogD (pH = 7.4): 1.8727839
• Log P: 2.0684745
• 摩尔折射率: 109.3313 cm^3
• 极化性: 36.15558 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5