N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)pent-4-enamide

• ChemBase编号: 830707
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: n1(c(nnc1CCNC(=O)CCC=C)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: C=CCCC(=O)NCCc1nnc(n1c1ccc(cc1)OC)SCC1CCCCC1
• InChI: InChI=1S/C23H32N4O2S/c1-3-4-10-22(28)24-16-15-21-25-26-23(30-17-18-8-6-5-7-9-18)27(21)19-11-13-20(29-2)14-12-19/h3,11-14,18H,1,4-10,15-17H2,2H3,(H,24,28)
• InChIKey: ZPPLMLMRUQHXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)pent-4-enamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-pentenamide

理论计算性质

JChem

• Acid pKa: 15.303967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.481712
• LogD (pH = 7.4): 4.481739
• Log P: 4.481739
• 摩尔折射率: 134.5288 cm^3
• 极化性: 48.14024 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10