1-(2,6-dimethylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 760635
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H23N5O/c1-14-11-16(12-15(2)21-14)24-9-7-23(8-10-24)13-17-3-4-19(25-17)18-5-6-20-22-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,22)
• InChIKey: SMJDGVXQVDYHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazine

理论计算性质

Provided by Chembridge

• LOG S: -2.83
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.55

JChem

• 摩尔折射率: 98.8954 cm^3
• 极化性: 38.334538 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.207334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9209727
• LogD (pH = 7.4): 0.028995559
• Log P: 2.0154576