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

• ChemBase编号: 610488
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H22N6O/c1-22-8-5-12(6-9-22)10-16-18-17(24-21-16)14-11-13(19-20-14)15-4-3-7-23(15)2/h3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: TVGHWYRSWXPZRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.289796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8351169
• LogD (pH = 7.4): 0.86570925
• Log P: 1.8571732
• 摩尔折射率: 104.5636 cm^3
• 极化性: 36.55487 Å^3
• 极化表面积: 75.77 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: 1.78
• LOG S: -2.08
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4