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

• ChemBase编号: 674792
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)CC2CCCC2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C25H36N4O2S/c1-31-22-13-11-21(12-14-22)29-23(15-16-26-24(30)17-19-7-5-6-8-19)27-28-25(29)32-18-20-9-3-2-4-10-20/h11-14,19-20H,2-10,15-18H2,1H3,(H,26,30)
• InChIKey: ZMGZJJPWDKLJNJ-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)-2-cyclopentylacetamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-2-cyclopentylacetamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-cyclopentylacetamide

理论计算性质

JChem

• Acid pKa: 15.3529215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0535617
• LogD (pH = 7.4): 5.053589
• Log P: 5.053589
• 摩尔折射率: 141.8321 cm^3
• 极化性: 51.335533 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -7.43
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9