4-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 732812
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(o1)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H24N4O2S/c1-13-2-3-17(24-13)15-12-16(20-19-15)18(23)22-6-4-14(5-7-22)21-8-10-25-11-9-21/h2-3,12,14H,4-11H2,1H3,(H,19,20)
• InChIKey: IWUQLSYZAJQYGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.266966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7707561
• LogD (pH = 7.4): -0.06578072
• Log P: 0.5344674
• 摩尔折射率: 101.6107 cm^3
• 极化性: 39.273216 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3