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

• ChemBase编号: 677527
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4OS/c1-21-14(9-18-15(22)12-3-2-4-12)19-20-16(21)23-10-11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)
• InChIKey: MYKBAVMGZISIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.995596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4359818
• LogD (pH = 7.4): 2.4360094
• Log P: 2.4360108
• 摩尔折射率: 90.4805 cm^3
• 极化性: 33.754166 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6