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

• ChemBase编号: 860380
• 分子式: C22H31FN4O2S
• 平均质量: 434.5705432
• 单一同位素质量: 434.21517547
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C22H31FN4O2S/c1-15(2)13-27-19(12-24-20(28)16-9-10-29-22(3,4)11-16)25-26-21(27)30-14-17-7-5-6-8-18(17)23/h5-8,15-16H,9-14H2,1-4H3,(H,24,28)
• InChIKey: BWWHGFOMJJPAJO-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]-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.796601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.574079
• LogD (pH = 7.4): 3.5741048
• Log P: 3.5741067
• 摩尔折射率: 120.0322 cm^3
• 极化性: 45.48004 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -6.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7