N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 333374
• 分子式: C20H23FN6O2S
• 平均质量: 430.4990232
• 单一同位素质量: 430.15872323
• SMILES: n1(c(nnc1CNC(=O)c1nonc1C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2nonc2C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C20H23FN6O2S/c1-13-18(26-29-25-13)19(28)22-11-17-23-24-20(30-12-14-5-3-2-4-6-14)27(17)16-9-7-15(21)8-10-16/h7-10,14H,2-6,11-12H2,1H3,(H,22,28)
• InChIKey: KDJOYHTZOGLYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.549281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2196398
• LogD (pH = 7.4): 3.2196274
• Log P: 3.2196548
• 摩尔折射率: 124.9702 cm^3
• 极化性: 42.66076 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.67
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7