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

• ChemBase编号: 580038
• 分子式: C21H23ClN4OS
• 平均质量: 414.95152
• 单一同位素质量: 414.12811006
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C(C)C)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4OS/c1-14(2)20(27)23-12-19-24-25-21(26(19)18-11-7-4-8-15(18)3)28-13-16-9-5-6-10-17(16)22/h4-11,14H,12-13H2,1-3H3,(H,23,27)
• InChIKey: FLFAVIUMFNODBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.779642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.087877
• LogD (pH = 7.4): 5.0878887
• Log P: 5.0878906
• 摩尔折射率: 127.4082 cm^3
• 极化性: 45.081165 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6