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

• ChemBase编号: 640935
• 分子式: C21H21ClN4OS
• 平均质量: 412.93564
• 单一同位素质量: 412.11245999
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CC1)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4OS/c1-14-6-2-5-9-18(14)26-19(12-23-20(27)15-10-11-15)24-25-21(26)28-13-16-7-3-4-8-17(16)22/h2-9,15H,10-13H2,1H3,(H,23,27)
• InChIKey: WJAWHLHZJLVPCY-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]cyclopropanecarboxamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylphenyl)-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
• 别名: N-{[5-[(2-chlorobenzyl)thio]-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.684814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6241508
• LogD (pH = 7.4): 4.6241627
• Log P: 4.6241646
• 摩尔折射率: 125.606 cm^3
• 极化性: 44.35299 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: 3.14
• LOG S: -6.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7