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

• ChemBase编号: 827266
• 分子式: C21H29FN4OS
• 平均质量: 404.5445632
• 单一同位素质量: 404.20461079
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2CCCCC2)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4OS/c1-15(2)13-26-19(12-23-20(27)16-8-4-3-5-9-16)24-25-21(26)28-14-17-10-6-7-11-18(17)22/h6-7,10-11,15-16H,3-5,8-9,12-14H2,1-2H3,(H,23,27)
• InChIKey: LANGOIRQRSWZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]cyclohexanecarboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.810785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5694237
• LogD (pH = 7.4): 4.5694494
• Log P: 4.5694513
• 摩尔折射率: 113.4267 cm^3
• 极化性: 42.930058 Å^3

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.14