4-[(3,4-difluorophenyl)methyl]-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase编号: 410114
• 分子式: C19H25F2N5O
• 平均质量: 377.4315064
• 单一同位素质量: 377.20271689
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)N1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)NC(=O)N1CCN(CC1)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H25F2N5O/c1-13(2)17-11-18(24(3)23-17)22-19(27)26-8-6-25(7-9-26)12-14-4-5-15(20)16(21)10-14/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,27)
• InChIKey: DDHKXSXOKJAXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-difluorophenyl)methyl]-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(3,4-difluorophenyl)methyl]-N-(5-isopropyl-2-methylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(3,4-difluorobenzyl)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.235112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6914675
• LogD (pH = 7.4): 3.0661533
• Log P: 3.0738027
• 摩尔折射率: 112.4362 cm^3
• 极化性: 37.502144 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4