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

• ChemBase编号: 386894
• 分子式: C21H26FN5OS
• 平均质量: 415.5274432
• 单一同位素质量: 415.1842097
• SMILES: n1(c(nnc1CNC(=O)Cc1cn(cc1)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C21H26FN5OS/c1-15(2)12-27-19(11-23-20(28)10-16-8-9-26(3)13-16)24-25-21(27)29-14-17-6-4-5-7-18(17)22/h4-9,13,15H,10-12,14H2,1-3H3,(H,23,28)
• InChIKey: DDWQWAFYYNYGKH-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-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.74438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5938218
• LogD (pH = 7.4): 3.593847
• Log P: 3.5938492
• 摩尔折射率: 116.6019 cm^3
• 极化性: 43.515865 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -6.21
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8