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

• ChemBase编号: 486631
• 分子式: C23H25FN4OS
• 平均质量: 424.5342032
• 单一同位素质量: 424.17331066
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)C1CCC1)Cc1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C23H25FN4OS/c1-28-21(26-27-23(28)30-15-18-10-5-6-13-19(18)24)20(14-16-8-3-2-4-9-16)25-22(29)17-11-7-12-17/h2-6,8-10,13,17,20H,7,11-12,14-15H2,1H3,(H,25,29)
• InChIKey: MUZPTJUKGLPZFZ-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]cyclobutanecarboxamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]cyclobutanecarboxamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.183159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6610765
• LogD (pH = 7.4): 4.6610947
• Log P: 4.6611013
• 摩尔折射率: 119.5934 cm^3
• 极化性: 45.14823 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: 2.62
• LOG S: -6.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8