1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 344787
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-4-3-7-21-18(14)13-24-8-10-25(11-9-24)20(26)17-12-16(22-23-17)19-6-5-15(2)27-19/h3-7,12H,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: CTAGRIRMKNBAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 8.665105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.325335
• LogD (pH = 7.4): 1.7061172
• Log P: 1.7371205
• 摩尔折射率: 103.8243 cm^3
• 极化性: 40.0307 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.93
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4