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

• ChemBase编号: 377269
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N6O2/c32-25(31-16-4-3-6-20(31)13-17-30-15-5-14-27-30)12-11-24-29-28-23(33-24)10-9-19-18-26-22-8-2-1-7-21(19)22/h1-2,5,7-8,14-15,18,20,26H,3-4,6,9-13,16-17H2
• InChIKey: DNQQBNHESWFYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-{2-[5-(3-oxo-3-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)-1,3,4-oxadiazol-2-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2432952
• LogD (pH = 7.4): 2.24343
• Log P: 2.2434316
• 摩尔折射率: 138.4533 cm^3
• 极化性: 49.052593 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -6.83
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 9