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

• ChemBase编号: 527103
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N4O/c1-3-8-26-14(2)17(12-23-26)20(27)24-16-6-9-25(10-7-16)13-15-4-5-18(21)19(22)11-15/h4-5,11-12,16H,3,6-10,13H2,1-2H3,(H,24,27)
• InChIKey: CECUXLYQDPIWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.932112
• LogD (pH = 7.4): 2.395311
• Log P: 2.590997
• 摩尔折射率: 113.8553 cm^3
• 极化性: 37.985962 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: 2.31
• LOG S: -3.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6