N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

• ChemBase编号: 704636
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C21H28FN5O/c1-16-14-20(27(24-16)19-4-2-3-5-19)23-21(28)26-12-10-25(11-13-26)15-17-6-8-18(22)9-7-17/h6-9,14,19H,2-5,10-13,15H2,1H3,(H,23,28)
• InChIKey: KNAWCLQPYJTBEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1670806
• LogD (pH = 7.4): 3.008076
• Log P: 3.0422804
• 摩尔折射率: 119.4316 cm^3
• 极化性: 40.737812 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: 2.96
• LOG S: -4.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4