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

• ChemBase编号: 417691
• 分子式: C22H26N6O2
• 平均质量: 406.48084
• 单一同位素质量: 406.2117241
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H26N6O2/c1-3-6-16-12-17(25-24-16)14-28(2)22(29)10-9-20-26-27-21(30-20)11-15-13-23-19-8-5-4-7-18(15)19/h4-5,7-8,12-13,23H,3,6,9-11,14H2,1-2H3,(H,24,25)
• InChIKey: PEZOJWVEZPIUOQ-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]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.388246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8758292
• LogD (pH = 7.4): 1.8759687
• Log P: 1.8759705
• 摩尔折射率: 116.2348 cm^3
• 极化性: 44.25043 Å^3
• 极化表面积: 103.7 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -5.73
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 7