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

• ChemBase编号: 843979
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(c(n(nc1C)C(C)C)C)NC(=O)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)Nc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H28FN5O/c1-14(2)26-16(4)19(15(3)23-26)22-20(27)25-11-9-24(10-12-25)13-17-5-7-18(21)8-6-17/h5-8,14H,9-13H2,1-4H3,(H,22,27)
• InChIKey: UOPIDAUFVZGRAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7411518
• LogD (pH = 7.4): 2.540751
• Log P: 2.5712318
• 摩尔折射率: 118.0822 cm^3
• 极化性: 39.54501 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: 2.57
• LOG S: -4.12
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4