4-({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

• ChemBase编号: 509237
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H26N6O/c1-3-8-25-10-6-14(7-11-25)12-18-20-19(26-23-18)16-13-15(21-22-16)17-5-4-9-24(17)2/h4-5,9,13-14H,3,6-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: JPFZQJSHFBVZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• IUPAC传统名: 4-({5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine
• 别名: 4-({5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)-1-propylpiperidine

理论计算性质

JChem

• Acid pKa: 8.9244585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2778035
• LogD (pH = 7.4): 1.162269
• Log P: 2.377347
• 摩尔折射率: 113.8362 cm^3
• 极化性: 40.241768 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.19
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6