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

• ChemBase编号: 777411
• 分子式: C26H27FN6OS
• 平均质量: 490.5955832
• 单一同位素质量: 490.19510873
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccccc2n2cccn2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C26H27FN6OS/c27-20-11-13-21(14-12-20)33-24(30-31-26(33)35-18-19-7-2-1-3-8-19)17-28-25(34)22-9-4-5-10-23(22)32-16-6-15-29-32/h4-6,9-16,19H,1-3,7-8,17-18H2,(H,28,34)
• InChIKey: XYEZDKYVVMXDIX-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)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-2-(pyrazol-1-yl)benzamide
• 别名: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.923863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1993365
• LogD (pH = 7.4): 5.1994066
• Log P: 5.1994076
• 摩尔折射率: 148.7418 cm^3
• 极化性: 52.765438 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.25
• LOG S: -8.92
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8