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

• ChemBase编号: 433292
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: n1(c(nnc1CCNC(=O)CC)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: CCC(=O)NCCc1nnc(n1c1ccc(cc1)OC)SCC1CCCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-3-20(26)22-14-13-19-23-24-21(28-15-16-7-5-4-6-8-16)25(19)17-9-11-18(27-2)12-10-17/h9-12,16H,3-8,13-15H2,1-2H3,(H,22,26)
• InChIKey: GALAJGNXUGUFEE-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)propanamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)propanamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.233458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8965623
• LogD (pH = 7.4): 3.8965895
• Log P: 3.89659
• 摩尔折射率: 125.2827 cm^3
• 极化性: 44.696274 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.82
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7