methyl 2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 401879
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(C(=O)OC)CCSC
• Canonical SMILES: COC(=O)C(NC(=O)c1nnn(c1)C1CCCCC1)CCSC
• InChI: InChI=1S/C15H24N4O3S/c1-22-15(21)12(8-9-23-2)16-14(20)13-10-19(18-17-13)11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,16,20)
• InChIKey: IFAPIFJEQFWHGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-[(1-cyclohexyl-1,2,3-triazol-4-yl)formamido]-4-(methylsulfanyl)butanoate
• 别名: methyl N-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]methioninate

理论计算性质

JChem

• Acid pKa: 11.772688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1237369
• LogD (pH = 7.4): 2.123721
• Log P: 2.1237373
• 摩尔折射率: 100.372 cm^3
• 极化性: 34.292545 Å^3
• 极化表面积: 86.11 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: 1.43
• LOG S: -5.17
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6