N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 607540
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C21H24N6O2/c1-2-26(12-13-27-11-5-10-23-27)21(28)9-8-19-24-25-20(29-19)14-16-15-22-18-7-4-3-6-17(16)18/h3-7,10-11,15,22H,2,8-9,12-14H2,1H3
• InChIKey: OALKSILVHMOGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(pyrazol-1-yl)ethyl]propanamide
• 别名: N-ethyl-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

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): 1.1854453
• LogD (pH = 7.4): 1.1855763
• Log P: 1.185578
• 摩尔折射率: 121.9233 cm^3
• 极化性: 42.491238 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: 0.41
• LOG S: -4.77
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8