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

• ChemBase编号: 738489
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H28N6O2/c31-24(30-14-4-3-6-19(30)11-15-29-13-5-12-26-29)10-9-22-27-28-23(32-22)16-18-17-25-21-8-2-1-7-20(18)21/h1-2,5,7-8,12-13,17,19,25H,3-4,6,9-11,14-16H2
• InChIKey: ZNALYRXMAILWMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7987266
• LogD (pH = 7.4): 1.7988613
• Log P: 1.7988629
• 摩尔折射率: 133.8523 cm^3
• 极化性: 47.28658 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -6.34
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8