3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 490179
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CCC(=O)N1CCC(CC1)CCn1nccc1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H23N5O3/c25-18(5-4-17-21-19(22-27-17)16-3-1-14-26-16)23-11-6-15(7-12-23)8-13-24-10-2-9-20-24/h1-3,9-10,14-15H,4-8,11-13H2
• InChIKey: JDXGUSVTWQHHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-[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): 1.8332402
• LogD (pH = 7.4): 1.8333747
• Log P: 1.8333764
• 摩尔折射率: 121.3461 cm^3
• 极化性: 37.85926 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7