4-(furan-2-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 629292
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccco1)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-23-19(14-18(22-23)16-6-3-2-4-7-16)21-20(26)25-11-9-24(10-12-25)15-17-8-5-13-27-17/h2-8,13-14H,9-12,15H2,1H3,(H,21,26)
• InChIKey: QSGBURIXMMEVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(furan-2-ylmethyl)-N-(2-methyl-5-phenylpyrazol-3-yl)piperazine-1-carboxamide
• 别名: 4-(2-furylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5391148
• LogD (pH = 7.4): 2.4636471
• Log P: 2.5068288
• 摩尔折射率: 115.3656 cm^3
• 极化性: 40.48087 Å^3
• 极化表面积: 66.54 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 4