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

• ChemBase编号: 666451
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)C(C)C)Cc1ccccc1)C
• Canonical SMILES: O=C(C(C)C)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C22H25FN4OS/c1-15(2)21(28)24-19(13-16-9-5-4-6-10-16)20-25-26-22(27(20)3)29-14-17-11-7-8-12-18(17)23/h4-12,15,19H,13-14H2,1-3H3,(H,24,28)
• InChIKey: FWJUORONZKZFKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.680234
• LogD (pH = 7.4): 4.6802526
• Log P: 4.6802588
• 摩尔折射率: 116.7946 cm^3
• 极化性: 44.033855 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -6.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7