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

• ChemBase编号: 404661
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C24H31N5O2/c1-28(18-20-8-11-21(12-9-20)29-17-5-16-25-29)24(30)15-14-23-27-26-22(31-23)13-10-19-6-3-2-4-7-19/h5,8-9,11-12,16-17,19H,2-4,6-7,10,13-15,18H2,1H3
• InChIKey: MEZVGTNRNCGFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.222994
• LogD (pH = 7.4): 3.2230506
• Log P: 3.2230513
• 摩尔折射率: 121.7265 cm^3
• 极化性: 46.442417 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.64
• LOG S: -6.28
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 9