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

• ChemBase编号: 506988
• 分子式: C26H31FN4O2S
• 平均质量: 482.6133432
• 单一同位素质量: 482.21517547
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: COc1ccccc1CCC(=O)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C26H31FN4O2S/c1-33-23-10-6-5-9-20(23)11-16-25(32)28-17-24-29-30-26(34-18-19-7-3-2-4-8-19)31(24)22-14-12-21(27)13-15-22/h5-6,9-10,12-15,19H,2-4,7-8,11,16-18H2,1H3,(H,28,32)
• InChIKey: VACYQJOUGVYKRB-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)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.852444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.380637
• LogD (pH = 7.4): 5.38065
• Log P: 5.380652
• 摩尔折射率: 145.4957 cm^3
• 极化性: 52.102566 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: 4.81
• LOG S: -7.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9