3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 708723
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: n1(ncc(c1)CNC(=O)CCc1oc(nn1)C1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C22H27N5O3/c1-29-19-10-6-5-9-18(19)27-15-16(14-24-27)13-23-20(28)11-12-21-25-26-22(30-21)17-7-3-2-4-8-17/h5-6,9-10,14-15,17H,2-4,7-8,11-13H2,1H3,(H,23,28)
• InChIKey: WXYDJADJLIIHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.895898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.208504
• LogD (pH = 7.4): 2.2085333
• Log P: 2.2085338
• 摩尔折射率: 114.1169 cm^3
• 极化性: 43.453884 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -6.0
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7