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

• ChemBase编号: 351324
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cn1c(C)ccc1c1nnc(o1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H26N6O/c1-15-7-8-17(23(15)2)19-22-21-18(26-19)14-24-11-4-3-6-16(24)9-13-25-12-5-10-20-25/h5,7-8,10,12,16H,3-4,6,9,11,13-14H2,1-2H3
• InChIKey: PQGPTKSZHNXODG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8141092
• LogD (pH = 7.4): 0.9455251
• Log P: 1.6168154
• 摩尔折射率: 124.3076 cm^3
• 极化性: 38.79826 Å^3
• 极化表面积: 64.91 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: 0
• Log P: 1.1
• LOG S: -1.72
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6