N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(2-fluorophenyl)piperazine-1-carboxamide

• ChemBase编号: 318867
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(NC(=O)N2CCN(c3c(F)cccc3)CC2)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C19H26FN5O/c1-4-14-16(5-2)22-23(3)18(14)21-19(26)25-12-10-24(11-13-25)17-9-7-6-8-15(17)20/h6-9H,4-5,10-13H2,1-3H3,(H,21,26)
• InChIKey: IHBNCJOSWJKLRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(2-fluorophenyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4,5-diethyl-2-methylpyrazol-3-yl)-4-(2-fluorophenyl)piperazine-1-carboxamide
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-4-(2-fluorophenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.744437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5123699
• LogD (pH = 7.4): 3.5127466
• Log P: 3.5127516
• 摩尔折射率: 113.1734 cm^3
• 极化性: 37.338585 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4