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

• ChemBase编号: 450604
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O2/c1-18-6-3-4-8-23(18)29-14-12-28(13-15-29)20-7-5-11-30(17-20)25(31)22-16-21(26-27-22)24-10-9-19(2)32-24/h3-4,6,8-10,16,20H,5,7,11-15,17H2,1-2H3,(H,26,27)
• InChIKey: WEHXLTOWGCQJRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.692759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5562545
• LogD (pH = 7.4): 3.161496
• Log P: 3.3281357
• 摩尔折射率: 127.6196 cm^3
• 极化性: 48.713264 Å^3
• 极化表面积: 68.61 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: 3.88
• LOG S: -6.22
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 4