N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

• ChemBase编号: 558117
• 分子式: C22H29FN4O2S
• 平均质量: 432.5546632
• 单一同位素质量: 432.19952541
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C22H29FN4O2S/c23-18-10-4-5-11-19(18)27-20(12-13-24-21(28)16-7-2-1-3-8-16)25-26-22(27)30-15-17-9-6-14-29-17/h4-5,10-11,16-17H,1-3,6-9,12-15H2,(H,24,28)
• InChIKey: LUWOKFVTPMJSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide
• IUPAC传统名: N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide
• 别名: N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.844952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.758302
• LogD (pH = 7.4): 3.7583275
• Log P: 3.7583277
• 摩尔折射率: 128.2749 cm^3
• 极化性: 45.50767 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8