N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 352564
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(NC(=O)N2CCN(CC2)CCOc2ccccc2)n(nc(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Nc1cc(nn1C)C
• InChI: InChI=1S/C18H25N5O2/c1-15-14-17(21(2)20-15)19-18(24)23-10-8-22(9-11-23)12-13-25-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,19,24)
• InChIKey: FZWIWMBXLNQVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.245403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23555626
• LogD (pH = 7.4): 1.3847562
• Log P: 1.4644532
• 摩尔折射率: 108.7416 cm^3
• 极化性: 36.960205 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.16
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5