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

• ChemBase编号: 639154
• 分子式: C22H23FN4O3S
• 平均质量: 442.5064232
• 单一同位素质量: 442.14748984
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C22H23FN4O3S/c1-14(2)11-27-20(25-26-22(27)31-12-16-5-3-4-6-17(16)23)10-24-21(28)15-7-8-18-19(9-15)30-13-29-18/h3-9,14H,10-13H2,1-2H3,(H,24,28)
• InChIKey: ZTXXRAREKWGSAQ-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.434362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9333296
• LogD (pH = 7.4): 3.9333565
• Log P: 3.933357
• 摩尔折射率: 118.6619 cm^3
• 极化性: 44.496273 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.14
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7